N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide

C27H23ClN4O3S — CID 102149202

About N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide

N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide (PubChem CID 102149202) has the molecular formula C27H23ClN4O3S and a molecular weight of 519.03 g/mol. Its IUPAC name is N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide
• PubChem CID: 102149202
• Molecular Formula: C27H23ClN4O3S
• Molecular Weight: 519.03 g/mol
• Exact Mass: 518.12
• IUPAC Name: N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@H]2CNC(=O)c3[nH]c4ccccc4c3[C@@H]2c2c[nH]c3cc(Cl)ccc23)cc1
• InChI: InChI=1S/C27H23ClN4O3S/c1-15-6-9-17(10-7-15)36(34,35)32-23-14-30-27(33)26-25(19-4-2-3-5-21(19)31-26)24(23)20-13-29-22-12-16(28)8-11-18(20)22/h2-13,23-24,29,31-32H,14H2,1H3,(H,30,33)/t23-,24+/m0/s1
• InChIKey: NFNXYZGAEFAGMW-BJKOFHAPSA-N
• XLogP: 4.83
• TPSA: 106.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.03
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide (CID 102149202) is N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CNC(=O)c3[nH]c4ccccc4c3[C@@H]2c2c[nH]c3cc(Cl)ccc23)cc1.

What is the InChIKey of N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide?

The InChIKey is NFNXYZGAEFAGMW-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H23ClN4O3S/c1-15-6-9-17(10-7-15)36(34,35)32-23-14-30-27(33)26-25(19-4-2-3-5-21(19)31-26)24(23)20-13-29-22-12-16(28)8-11-18(20)22/h2-13,23-24,29,31-32H,14H2,1H3,(H,30,33)/t23-,24+/m0/s1.

What are the key properties of N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide?

N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 519.03 g/mol, XLogP of 4.83, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102149202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).