1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine

C124H134BBr3I2N18O15 — CID 158064742

IUPAC1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine
SMILESBrc1ccc(-c2cc3cnccc3[nH]2)cc1.C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1I.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3cc4cnccc4[nH]3)cc2)cn1.CN(C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CNc1ccc(-c2ccc(-c3cc4cnccc4[nH]3)cc2)cn1.Nc1ccncc1I
InChIInChI=1S/C24H24N4O2.C19H16N4.C18H17BrN2O2.C17H27BN2O4.C13H9BrN2.C10H13IN2O2.C10H18O5.C8H5Br.C5H5IN2/c1-24(2,3)30-23(29)28(4)22-10-9-18(15-26-22)16-5-7-17(8-6-16)21-13-19-14-25-12-11-20(19)27-21;1-20-19-7-6-15(12-22-19)13-2-4-14(5-3-13)18-10-16-11-21-9-8-17(16)23-18;1-18(2,3)23-17(22)21-16-10-11-20-12-14(16)7-4-13-5-8-15(19)9-6-13;1-15(2,3)22-14(21)20(8)13-10-9-12(11-19-13)18-23-16(4,5)17(6,7)24-18;14-11-3-1-9(2-4-11)13-7-10-8-15-6-5-12(10)16-13;1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-7-3-5-8(9)6-4-7;6-4-3-8-2-1-5(4)7/h5-15,27H,1-4H3;2-12,23H,1H3,(H,20,22);5-6,8-12H,1-3H3,(H,20,21,22);9-11H,1-8H3;1-8,16H;4-6H,1-3H3,(H,12,13,14);1-6H3;1,3-6H;1-3H,(H2,7,8)
InChIKeyFLBVTVRKZOJKPV-UHFFFAOYSA-N
MW2620.88 g/mol
LogP30.94
Rot. Bonds11

About 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine

1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine (PubChem CID 158064742) has the molecular formula C124H134BBr3I2N18O15 and a molecular weight of 2620.88 g/mol. Its IUPAC name is 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine
PubChem CID158064742
Molecular FormulaC124H134BBr3I2N18O15
Molecular Weight2620.88 g/mol
Exact Mass2616.60
IUPAC Name1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine
SMILESBrc1ccc(-c2cc3cnccc3[nH]2)cc1.C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1I.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3cc4cnccc4[nH]3)cc2)cn1.CN(C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CNc1ccc(-c2ccc(-c3cc4cnccc4[nH]3)cc2)cn1.Nc1ccncc1I
InChIInChI=1S/C24H24N4O2.C19H16N4.C18H17BrN2O2.C17H27BN2O4.C13H9BrN2.C10H13IN2O2.C10H18O5.C8H5Br.C5H5IN2/c1-24(2,3)30-23(29)28(4)22-10-9-18(15-26-22)16-5-7-17(8-6-16)21-13-19-14-25-12-11-20(19)27-21;1-20-19-7-6-15(12-22-19)13-2-4-14(5-3-13)18-10-16-11-21-9-8-17(16)23-18;1-18(2,3)23-17(22)21-16-10-11-20-12-14(16)7-4-13-5-8-15(19)9-6-13;1-15(2,3)22-14(21)20(8)13-10-9-12(11-19-13)18-23-16(4,5)17(6,7)24-18;14-11-3-1-9(2-4-11)13-7-10-8-15-6-5-12(10)16-13;1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-7-3-5-8(9)6-4-7;6-4-3-8-2-1-5(4)7/h5-15,27H,1-4H3;2-12,23H,1H3,(H,20,22);5-6,8-12H,1-3H3,(H,20,21,22);9-11H,1-8H3;1-8,16H;4-6H,1-3H3,(H,12,13,14);1-6H3;1,3-6H;1-3H,(H2,7,8)
InChIKeyFLBVTVRKZOJKPV-UHFFFAOYSA-N
XLogP30.94
TPSA417.46 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds11
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002620.88
LogP ≤ 530.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine with MolForge

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Related Compounds

2-(5-bromo-3-pyridinyl)-1H-indole;2-(5-bromo-3-pyridinyl)-1-methylindole;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;tert-butyl 2-(5-bromo-3-pyridinyl)indole-1-carboxylate;3,5-dibromopyridine;6-[5-(1-methylindol-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1-methylindol-2-yl)-3-pyridinyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;1-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]indole
CID 158711045
1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine
CID 158849070

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine?
The IUPAC name of 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine (CID 158064742) is 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine?
The canonical SMILES for 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine is Brc1ccc(-c2cc3cnccc3[nH]2)cc1.C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1I.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3cc4cnccc4[nH]3)cc2)cn1.CN(C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CNc1ccc(-c2ccc(-c3cc4cnccc4[nH]3)cc2)cn1.Nc1ccncc1I.
What is the InChIKey of 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine?
The InChIKey is FLBVTVRKZOJKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2.C19H16N4.C18H17BrN2O2.C17H27BN2O4.C13H9BrN2.C10H13IN2O2.C10H18O5.C8H5Br.C5H5IN2/c1-24(2,3)30-23(29)28(4)22-10-9-18(15-26-22)16-5-7-17(8-6-16)21-13-19-14-25-12-11-20(19)27-21;1-20-19-7-6-15(12-22-19)13-2-4-14(5-3-13)18-10-16-11-21-9-8-17(16)23-18;1-18(2,3)23-17(22)21-16-10-11-20-12-14(16)7-4-13-5-8-15(19)9-6-13;1-15(2,3)22-14(21)20(8)13-10-9-12(11-19-13)18-23-16(4,5)17(6,7)24-18;14-11-3-1-9(2-4-11)13-7-10-8-15-6-5-12(10)16-13;1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-7-3-5-8(9)6-4-7;6-4-3-8-2-1-5(4)7/h5-15,27H,1-4H3;2-12,23H,1H3,(H,20,22);5-6,8-12H,1-3H3,(H,20,21,22);9-11H,1-8H3;1-8,16H;4-6H,1-3H3,(H,12,13,14);1-6H3;1,3-6H;1-3H,(H2,7,8).
What are the key properties of 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine?
1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine has a molecular weight of 2620.88 g/mol, XLogP of 30.94, 11 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 158064742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).