tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde

C116H179FN14O23S — CID 159212488

IUPACtert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde
SMILESCCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O.CCN(CC)CCN1CCCc2[nH]c(C(=O)OC(C)(C)C)c(C)c2C1=O.CCN(CC)CCN1CCCc2[nH]c(C=O)c(C)c2C1=O.CCOC(=O)c1c(CCCCCCN(CC)CC)[nH]c(C(=O)OC(C)(C)C)c1C.CCOC(=O)c1c(CCCO)[nH]c(C(=O)OC(C)(C)C)c1C.CCOC(=O)c1c(CCCOS(C)(=O)=O)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C24H29FN4O2.C23H40N2O4.C20H33N3O3.C17H27NO7S.C16H25N3O2.C16H25NO5/c1-4-28(5-2)11-12-29-10-6-7-20-22(24(29)31)15(3)21(26-20)14-18-17-13-16(25)8-9-19(17)27-23(18)30;1-8-25(9-2)16-14-12-11-13-15-18-19(21(26)28-10-3)17(4)20(24-18)22(27)29-23(5,6)7;1-7-22(8-2)12-13-23-11-9-10-15-16(18(23)24)14(3)17(21-15)19(25)26-20(4,5)6;1-7-23-15(19)13-11(2)14(16(20)25-17(3,4)5)18-12(13)9-8-10-24-26(6,21)22;1-4-18(5-2)9-10-19-8-6-7-13-15(16(19)21)12(3)14(11-20)17-13;1-6-21-14(19)12-10(2)13(15(20)22-16(3,4)5)17-11(12)8-7-9-18/h8-9,13-14,26H,4-7,10-12H2,1-3H3,(H,27,30);24H,8-16H2,1-7H3;21H,7-13H2,1-6H3;18H,7-10H2,1-6H3;11,17H,4-10H2,1-3H3;17-18H,6-9H2,1-5H3/b18-14-;;;;;
InChIKeyKQQYYLMZXMCNNH-OSHHITGSSA-N
MW2188.85 g/mol
LogP18.20
Rot. Bonds44

About tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde

tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde (PubChem CID 159212488) has the molecular formula C116H179FN14O23S and a molecular weight of 2188.85 g/mol. Its IUPAC name is tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde.

Molecular Properties

Compound Nametert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde
PubChem CID159212488
Molecular FormulaC116H179FN14O23S
Molecular Weight2188.85 g/mol
Exact Mass2187.30
IUPAC Nametert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde
SMILESCCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O.CCN(CC)CCN1CCCc2[nH]c(C(=O)OC(C)(C)C)c(C)c2C1=O.CCN(CC)CCN1CCCc2[nH]c(C=O)c(C)c2C1=O.CCOC(=O)c1c(CCCCCCN(CC)CC)[nH]c(C(=O)OC(C)(C)C)c1C.CCOC(=O)c1c(CCCO)[nH]c(C(=O)OC(C)(C)C)c1C.CCOC(=O)c1c(CCCOS(C)(=O)=O)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C24H29FN4O2.C23H40N2O4.C20H33N3O3.C17H27NO7S.C16H25N3O2.C16H25NO5/c1-4-28(5-2)11-12-29-10-6-7-20-22(24(29)31)15(3)21(26-20)14-18-17-13-16(25)8-9-19(17)27-23(18)30;1-8-25(9-2)16-14-12-11-13-15-18-19(21(26)28-10-3)17(4)20(24-18)22(27)29-23(5,6)7;1-7-22(8-2)12-13-23-11-9-10-15-16(18(23)24)14(3)17(21-15)19(25)26-20(4,5)6;1-7-23-15(19)13-11(2)14(16(20)25-17(3,4)5)18-12(13)9-8-10-24-26(6,21)22;1-4-18(5-2)9-10-19-8-6-7-13-15(16(19)21)12(3)14(11-20)17-13;1-6-21-14(19)12-10(2)13(15(20)22-16(3,4)5)17-11(12)8-7-9-18/h8-9,13-14,26H,4-7,10-12H2,1-3H3,(H,27,30);24H,8-16H2,1-7H3;21H,7-13H2,1-6H3;18H,7-10H2,1-6H3;11,17H,4-10H2,1-3H3;17-18H,6-9H2,1-5H3/b18-14-;;;;;
InChIKeyKQQYYLMZXMCNNH-OSHHITGSSA-N
XLogP18.20
TPSA462.50 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds44
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002188.85
LogP ≤ 518.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde with MolForge

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Related Compounds

5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid
CID 87072310
5-[2-(dipropylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
CID 70905861
2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-ethoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;3-[3-ethoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
CID 157447920
N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide
CID 68527678
N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 161332695
N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide
CID 66608251
2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(dipropylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
CID 70905800
5-[2-(ethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 59139735
N,N-dimethylmethanamine;5-ethyl-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 143515092
2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 91233141
N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-7-yl]acetamide
CID 66607958
2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
CID 71099991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde?
The IUPAC name of tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde (CID 159212488) is tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde.
What is the SMILES notation for tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde?
The canonical SMILES for tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde is CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O.CCN(CC)CCN1CCCc2[nH]c(C(=O)OC(C)(C)C)c(C)c2C1=O.CCN(CC)CCN1CCCc2[nH]c(C=O)c(C)c2C1=O.CCOC(=O)c1c(CCCCCCN(CC)CC)[nH]c(C(=O)OC(C)(C)C)c1C.CCOC(=O)c1c(CCCO)[nH]c(C(=O)OC(C)(C)C)c1C.CCOC(=O)c1c(CCCOS(C)(=O)=O)[nH]c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde?
The InChIKey is KQQYYLMZXMCNNH-OSHHITGSSA-N. The full InChI is InChI=1S/C24H29FN4O2.C23H40N2O4.C20H33N3O3.C17H27NO7S.C16H25N3O2.C16H25NO5/c1-4-28(5-2)11-12-29-10-6-7-20-22(24(29)31)15(3)21(26-20)14-18-17-13-16(25)8-9-19(17)27-23(18)30;1-8-25(9-2)16-14-12-11-13-15-18-19(21(26)28-10-3)17(4)20(24-18)22(27)29-23(5,6)7;1-7-22(8-2)12-13-23-11-9-10-15-16(18(23)24)14(3)17(21-15)19(25)26-20(4,5)6;1-7-23-15(19)13-11(2)14(16(20)25-17(3,4)5)18-12(13)9-8-10-24-26(6,21)22;1-4-18(5-2)9-10-19-8-6-7-13-15(16(19)21)12(3)14(11-20)17-13;1-6-21-14(19)12-10(2)13(15(20)22-16(3,4)5)17-11(12)8-7-9-18/h8-9,13-14,26H,4-7,10-12H2,1-3H3,(H,27,30);24H,8-16H2,1-7H3;21H,7-13H2,1-6H3;18H,7-10H2,1-6H3;11,17H,4-10H2,1-3H3;17-18H,6-9H2,1-5H3/b18-14-;;;;;.
What are the key properties of tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde?
tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde has a molecular weight of 2188.85 g/mol, XLogP of 18.20, 44 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate;2-O-tert-butyl 4-O-ethyl 5-[6-(diethylamino)hexyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 5-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-O-tert-butyl 4-O-ethyl 3-methyl-5-(3-methylsulfonyloxypropyl)-1H-pyrrole-2,4-dicarboxylate;5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carbaldehyde is sourced from PubChem (CID 159212488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).