N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide

C30H38N4O7S2 — CID 89063213

About N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide

N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 89063213) has the molecular formula C30H38N4O7S2 and a molecular weight of 630.79 g/mol. Its IUPAC name is N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide
• PubChem CID: 89063213
• Molecular Formula: C30H38N4O7S2
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.22
• IUPAC Name: N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide
• SMILES: COCCOc1cc2c(c(N(C)S(=O)(=O)c3ccccn3)c1)NC(C(=O)NCC(SCc1ccccc1)C(OC)OC)C2
• InChI: InChI=1S/C30H38N4O7S2/c1-34(43(36,37)27-12-8-9-13-31-27)25-18-23(41-15-14-38-2)16-22-17-24(33-28(22)25)29(35)32-19-26(30(39-3)40-4)42-20-21-10-6-5-7-11-21/h5-13,16,18,24,26,30,33H,14-15,17,19-20H2,1-4H3,(H,32,35)
• InChIKey: XIDUEZNBBGKQPC-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?

The IUPAC name of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide (CID 89063213) is N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide.

What is the SMILES notation for N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?

The canonical SMILES for N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide is COCCOc1cc2c(c(N(C)S(=O)(=O)c3ccccn3)c1)NC(C(=O)NCC(SCc1ccccc1)C(OC)OC)C2.

What is the InChIKey of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?

The InChIKey is XIDUEZNBBGKQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O7S2/c1-34(43(36,37)27-12-8-9-13-31-27)25-18-23(41-15-14-38-2)16-22-17-24(33-28(22)25)29(35)32-19-26(30(39-3)40-4)42-20-21-10-6-5-7-11-21/h5-13,16,18,24,26,30,33H,14-15,17,19-20H2,1-4H3,(H,32,35).

What are the key properties of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?

N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 630.79 g/mol, XLogP of 3.31, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 89063213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).