N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C31H29N5O3S — CID 10144000

About N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 10144000) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 10144000
• Molecular Formula: C31H29N5O3S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.20
• IUPAC Name: N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• SMILES: NCc1ccnc(CNC(=O)C2Cc3c([nH]c4ccccc34)CN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C31H29N5O3S/c32-18-21-14-15-33-24(16-21)19-34-31(37)30-17-27-26-8-4-5-9-28(26)35-29(27)20-36(30)40(38,39)25-12-10-23(11-13-25)22-6-2-1-3-7-22/h1-16,30,35H,17-20,32H2,(H,34,37)
• InChIKey: NKQUEHSLPDTOGA-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 10144000) is N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is NCc1ccnc(CNC(=O)C2Cc3c([nH]c4ccccc34)CN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The InChIKey is NKQUEHSLPDTOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S/c32-18-21-14-15-33-24(16-21)19-34-31(37)30-17-27-26-8-4-5-9-28(26)35-29(27)20-36(30)40(38,39)25-12-10-23(11-13-25)22-6-2-1-3-7-22/h1-16,30,35H,17-20,32H2,(H,34,37).

What are the key properties of N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)-2-pyridinyl]methyl]-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 10144000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).