N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide

C37H39N7O3S — CID 177380892

About N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide

N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide (PubChem CID 177380892) has the molecular formula C37H39N7O3S and a molecular weight of 661.83 g/mol. Its IUPAC name is N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide
• PubChem CID: 177380892
• Molecular Formula: C37H39N7O3S
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.28
• IUPAC Name: N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1cc(-c2cc(NCc3ccc(N(C)C)cc3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
• InChI: InChI=1S/C37H39N7O3S/c1-6-48(46,47)41-31-21-27(28-22-32(36(45)43(5)25-28)40-24-26-13-15-29(16-14-26)42(3)4)23-33-30(31)17-20-44(33)37(2,34-11-7-9-18-38-34)35-12-8-10-19-39-35/h7-23,25,40-41H,6,24H2,1-5H3
• InChIKey: KJGMBGXXQMKOLG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 114.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide?

The IUPAC name of N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide (CID 177380892) is N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide.

What is the SMILES notation for N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide?

The canonical SMILES for N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2cc(NCc3ccc(N(C)C)cc3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1.

What is the InChIKey of N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide?

The InChIKey is KJGMBGXXQMKOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O3S/c1-6-48(46,47)41-31-21-27(28-22-32(36(45)43(5)25-28)40-24-26-13-15-29(16-14-26)42(3)4)23-33-30(31)17-20-44(33)37(2,34-11-7-9-18-38-34)35-12-8-10-19-39-35/h7-23,25,40-41H,6,24H2,1-5H3.

What are the key properties of N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide?

N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide has a molecular weight of 661.83 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide is sourced from PubChem (CID 177380892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).