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

C29H32N2O4S — CID 144535058

IUPAC9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide
SMILESCOc1ccc(Cn2c3c(c4cc(C(=O)NC5CCS(=O)C5)ccc42)C(C)(C)CC2(CC2)C3=O)cc1
InChIInChI=1S/C29H32N2O4S/c1-28(2)17-29(11-12-29)26(32)25-24(28)22-14-19(27(33)30-20-10-13-36(34)16-20)6-9-23(22)31(25)15-18-4-7-21(35-3)8-5-18/h4-9,14,20H,10-13,15-17H2,1-3H3,(H,30,33)
InChIKeyHTYBOZFAIWSHMR-UHFFFAOYSA-N
MW504.65 g/mol
LogP4.59
Rot. Bonds5

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

9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide (PubChem CID 144535058) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide
PubChem CID144535058
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC Name9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide
SMILESCOc1ccc(Cn2c3c(c4cc(C(=O)NC5CCS(=O)C5)ccc42)C(C)(C)CC2(CC2)C3=O)cc1
InChIInChI=1S/C29H32N2O4S/c1-28(2)17-29(11-12-29)26(32)25-24(28)22-14-19(27(33)30-20-10-13-36(34)16-20)6-9-23(22)31(25)15-18-4-7-21(35-3)8-5-18/h4-9,14,20H,10-13,15-17H2,1-3H3,(H,30,33)
InChIKeyHTYBOZFAIWSHMR-UHFFFAOYSA-N
XLogP4.59
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432665
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2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16022933
N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide
CID 58132245
1-[[4-(difluoromethoxy)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132417
3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one
CID 58132629
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-methyl-5-[4-[(3-methylsulfonylphenyl)methyl]piperazine-1-carbonyl]indole-2-carboxamide
CID 89737765
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432951
1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 145369014
N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 145369144
N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 153987753
N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 153987755

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide (CID 144535058) is 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide is COc1ccc(Cn2c3c(c4cc(C(=O)NC5CCS(=O)C5)ccc42)C(C)(C)CC2(CC2)C3=O)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide?
The InChIKey is HTYBOZFAIWSHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-28(2)17-29(11-12-29)26(32)25-24(28)22-14-19(27(33)30-20-10-13-36(34)16-20)6-9-23(22)31(25)15-18-4-7-21(35-3)8-5-18/h4-9,14,20H,10-13,15-17H2,1-3H3,(H,30,33).
What are the key properties of 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide?
9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide has a molecular weight of 504.65 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)spiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 144535058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).