N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C29H36N2O3S — CID 123956630

About N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 123956630) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 123956630
• Molecular Formula: C29H36N2O3S
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.24
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
• SMILES: CC=C(C)C(=CC)c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(=O)(=O)CC)cc1
• InChI: InChI=1S/C29H36N2O3S/c1-5-21(4)25(6-2)23-12-15-27-26(18-23)29(16-8-9-17-29)20-31(27)28(32)30-19-22-10-13-24(14-11-22)35(33,34)7-3/h5-6,10-15,18H,7-9,16-17,19-20H2,1-4H3,(H,30,32)
• InChIKey: QNOONZWLCACKAL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 123956630) is N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CC=C(C)C(=CC)c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(=O)(=O)CC)cc1.

What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

The InChIKey is QNOONZWLCACKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-5-21(4)25(6-2)23-12-15-27-26(18-23)29(16-8-9-17-29)20-31(27)28(32)30-19-22-10-13-24(14-11-22)35(33,34)7-3/h5-6,10-15,18H,7-9,16-17,19-20H2,1-4H3,(H,30,32).

What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 492.69 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 123956630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).