N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide

C31H36N2O3S — CID 123822423

About N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide

N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide (PubChem CID 123822423) has the molecular formula C31H36N2O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide
• PubChem CID: 123822423
• Molecular Formula: C31H36N2O3S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.24
• IUPAC Name: N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide
• SMILES: C=S1(=C)CCC(NC(=O)c2ccc3c(c2)c2c(n3Cc3ccc(OC)cc3)C(=O)C(C)(C)CC23CC3)C1
• InChI: InChI=1S/C31H36N2O3S/c1-30(2)19-31(13-14-31)26-24-16-21(29(35)32-22-12-15-37(4,5)18-22)8-11-25(24)33(27(26)28(30)34)17-20-6-9-23(36-3)10-7-20/h6-11,16,22H,4-5,12-15,17-19H2,1-3H3,(H,32,35)
• InChIKey: KYUYKFIGRLYKOR-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide?

The IUPAC name of N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide (CID 123822423) is N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide.

What is the SMILES notation for N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide?

The canonical SMILES for N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide is C=S1(=C)CCC(NC(=O)c2ccc3c(c2)c2c(n3Cc3ccc(OC)cc3)C(=O)C(C)(C)CC23CC3)C1.

What is the InChIKey of N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide?

The InChIKey is KYUYKFIGRLYKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3S/c1-30(2)19-31(13-14-31)26-24-16-21(29(35)32-22-12-15-37(4,5)18-22)8-11-25(24)33(27(26)28(30)34)17-20-6-9-23(36-3)10-7-20/h6-11,16,22H,4-5,12-15,17-19H2,1-3H3,(H,32,35).

What are the key properties of N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide?

N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide has a molecular weight of 516.71 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dimethylidenethiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 123822423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).