1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine

C62H70ClN11O3 — CID 159324381

About 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine

1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine (PubChem CID 159324381) has the molecular formula C62H70ClN11O3 and a molecular weight of 1052.77 g/mol. Its IUPAC name is 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine
• PubChem CID: 159324381
• Molecular Formula: C62H70ClN11O3
• Molecular Weight: 1052.77 g/mol
• Exact Mass: 1051.54
• IUPAC Name: 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine
• SMILES: COc1cccc(-c2cn(C3CC(CN)C3)c3ccnc(N)c23)c1.COc1cccc(-c2cn(CCCCCN)c3ccnc(N)c23)c1.NCCCCn1cc(-c2cccc(OCc3ccccc3)c2)c2c(Cl)nccc21
• InChI: InChI=1S/C24H24ClN3O.C19H22N4O.C19H24N4O/c25-24-23-21(16-28(14-5-4-12-26)22(23)11-13-27-24)19-9-6-10-20(15-19)29-17-18-7-2-1-3-8-18;1-24-15-4-2-3-13(9-15)16-11-23(14-7-12(8-14)10-20)17-5-6-22-19(21)18(16)17;1-24-15-7-5-6-14(12-15)16-13-23(11-4-2-3-9-20)17-8-10-22-19(21)18(16)17/h1-3,6-11,13,15-16H,4-5,12,14,17,26H2;2-6,9,11-12,14H,7-8,10,20H2,1H3,(H2,21,22);5-8,10,12-13H,2-4,9,11,20H2,1H3,(H2,21,22)
• InChIKey: LEEBXZOZXRIADT-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 211.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.77
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine?

The IUPAC name of 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine (CID 159324381) is 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine.

What is the SMILES notation for 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine?

The canonical SMILES for 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine is COc1cccc(-c2cn(C3CC(CN)C3)c3ccnc(N)c23)c1.COc1cccc(-c2cn(CCCCCN)c3ccnc(N)c23)c1.NCCCCn1cc(-c2cccc(OCc3ccccc3)c2)c2c(Cl)nccc21.

What is the InChIKey of 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine?

The InChIKey is LEEBXZOZXRIADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O.C19H22N4O.C19H24N4O/c25-24-23-21(16-28(14-5-4-12-26)22(23)11-13-27-24)19-9-6-10-20(15-19)29-17-18-7-2-1-3-8-18;1-24-15-4-2-3-13(9-15)16-11-23(14-7-12(8-14)10-20)17-5-6-22-19(21)18(16)17;1-24-15-7-5-6-14(12-15)16-13-23(11-4-2-3-9-20)17-8-10-22-19(21)18(16)17/h1-3,6-11,13,15-16H,4-5,12,14,17,26H2;2-6,9,11-12,14H,7-8,10,20H2,1H3,(H2,21,22);5-8,10,12-13H,2-4,9,11,20H2,1H3,(H2,21,22).

What are the key properties of 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine?

1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine has a molecular weight of 1052.77 g/mol, XLogP of 12.30, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)cyclobutyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;1-(5-aminopentyl)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine;4-[4-chloro-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butan-1-amine is sourced from PubChem (CID 159324381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).