4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride

C91H126Cl2F3N15O16 — CID 158503210

IUPAC4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCCO.CCN(CC)CCN(C(=O)Cl)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CCN(CC)CCN(C(=O)OCCCCN)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CCN(CC)CCN(C(=O)OCCCCNC(=O)OC(C)(C)C)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cl
InChIInChI=1S/C32H44FN5O6.C27H36FN5O4.C23H26ClFN4O3.C9H19NO3.ClH/c1-8-37(9-2)15-16-38(31(42)43-17-11-10-14-34-30(41)44-32(5,6)7)29(40)27-20(3)26(35-21(27)4)19-24-23-18-22(33)12-13-25(23)36-28(24)39;1-5-32(6-2)12-13-33(27(36)37-14-8-7-11-29)26(35)24-17(3)23(30-18(24)4)16-21-20-15-19(28)9-10-22(20)31-25(21)34;1-5-28(6-2)9-10-29(23(24)32)22(31)20-13(3)19(26-14(20)4)12-17-16-11-15(25)7-8-18(16)27-21(17)30;1-9(2,3)13-8(12)10-6-4-5-7-11;/h12-13,18-19,35H,8-11,14-17H2,1-7H3,(H,34,41)(H,36,39);9-10,15-16,30H,5-8,11-14,29H2,1-4H3,(H,31,34);7-8,11-12,26H,5-6,9-10H2,1-4H3,(H,27,30);11H,4-7H2,1-3H3,(H,10,12);1H/b24-19-;21-16-;17-12-;;
InChIKeyCZAQBEHVAQITTJ-YWEVGAIISA-N
MW1814.00 g/mol
LogP15.52
Rot. Bonds34

About 4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride

4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride (PubChem CID 158503210) has the molecular formula C91H126Cl2F3N15O16 and a molecular weight of 1814.00 g/mol. Its IUPAC name is 4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride.

Molecular Properties

Compound Name4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride
PubChem CID158503210
Molecular FormulaC91H126Cl2F3N15O16
Molecular Weight1814.00 g/mol
Exact Mass1811.88
IUPAC Name4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCCO.CCN(CC)CCN(C(=O)Cl)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CCN(CC)CCN(C(=O)OCCCCN)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CCN(CC)CCN(C(=O)OCCCCNC(=O)OC(C)(C)C)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cl
InChIInChI=1S/C32H44FN5O6.C27H36FN5O4.C23H26ClFN4O3.C9H19NO3.ClH/c1-8-37(9-2)15-16-38(31(42)43-17-11-10-14-34-30(41)44-32(5,6)7)29(40)27-20(3)26(35-21(27)4)19-24-23-18-22(33)12-13-25(23)36-28(24)39;1-5-32(6-2)12-13-33(27(36)37-14-8-7-11-29)26(35)24-17(3)23(30-18(24)4)16-21-20-15-19(28)9-10-22(20)31-25(21)34;1-5-28(6-2)9-10-29(23(24)32)22(31)20-13(3)19(26-14(20)4)12-17-16-11-15(25)7-8-18(16)27-21(17)30;1-9(2,3)13-8(12)10-6-4-5-7-11;/h12-13,18-19,35H,8-11,14-17H2,1-7H3,(H,34,41)(H,36,39);9-10,15-16,30H,5-8,11-14,29H2,1-4H3,(H,31,34);7-8,11-12,26H,5-6,9-10H2,1-4H3,(H,27,30);11H,4-7H2,1-3H3,(H,10,12);1H/b24-19-;21-16-;17-12-;;
InChIKeyCZAQBEHVAQITTJ-YWEVGAIISA-N
XLogP15.52
TPSA397.90 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001814.00
LogP ≤ 515.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride?
The IUPAC name of 4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride (CID 158503210) is 4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride.
What is the SMILES notation for 4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride?
The canonical SMILES for 4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride is CC(C)(C)OC(=O)NCCCCO.CCN(CC)CCN(C(=O)Cl)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CCN(CC)CCN(C(=O)OCCCCN)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CCN(CC)CCN(C(=O)OCCCCNC(=O)OC(C)(C)C)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cl.
What is the InChIKey of 4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride?
The InChIKey is CZAQBEHVAQITTJ-YWEVGAIISA-N. The full InChI is InChI=1S/C32H44FN5O6.C27H36FN5O4.C23H26ClFN4O3.C9H19NO3.ClH/c1-8-37(9-2)15-16-38(31(42)43-17-11-10-14-34-30(41)44-32(5,6)7)29(40)27-20(3)26(35-21(27)4)19-24-23-18-22(33)12-13-25(23)36-28(24)39;1-5-32(6-2)12-13-33(27(36)37-14-8-7-11-29)26(35)24-17(3)23(30-18(24)4)16-21-20-15-19(28)9-10-22(20)31-25(21)34;1-5-28(6-2)9-10-29(23(24)32)22(31)20-13(3)19(26-14(20)4)12-17-16-11-15(25)7-8-18(16)27-21(17)30;1-9(2,3)13-8(12)10-6-4-5-7-11;/h12-13,18-19,35H,8-11,14-17H2,1-7H3,(H,34,41)(H,36,39);9-10,15-16,30H,5-8,11-14,29H2,1-4H3,(H,31,34);7-8,11-12,26H,5-6,9-10H2,1-4H3,(H,27,30);11H,4-7H2,1-3H3,(H,10,12);1H/b24-19-;21-16-;17-12-;;.
What are the key properties of 4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride?
4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride has a molecular weight of 1814.00 g/mol, XLogP of 15.52, 34 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;tert-butyl N-(4-hydroxybutyl)carbamate;N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate;hydrochloride is sourced from PubChem (CID 158503210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).