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

C31H38N2O4S — CID 144535046

IUPAC7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide
SMILESCCC1(CC)CC(C)(C)c2c(n(Cc3ccc(OC)cc3)c3ccc(C(=O)NC4CCS(=O)C4)cc23)C1=O
InChIInChI=1S/C31H38N2O4S/c1-6-31(7-2)19-30(3,4)26-24-16-21(29(35)32-22-14-15-38(36)18-22)10-13-25(24)33(27(26)28(31)34)17-20-8-11-23(37-5)12-9-20/h8-13,16,22H,6-7,14-15,17-19H2,1-5H3,(H,32,35)
InChIKeyQYGUGBGTPDQYRC-UHFFFAOYSA-N
MW534.72 g/mol
LogP5.62
Rot. Bonds7

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

7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide (PubChem CID 144535046) has the molecular formula C31H38N2O4S and a molecular weight of 534.72 g/mol. Its IUPAC name is 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide.

Molecular Properties

Compound Name7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide
PubChem CID144535046
Molecular FormulaC31H38N2O4S
Molecular Weight534.72 g/mol
Exact Mass534.26
IUPAC Name7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide
SMILESCCC1(CC)CC(C)(C)c2c(n(Cc3ccc(OC)cc3)c3ccc(C(=O)NC4CCS(=O)C4)cc23)C1=O
InChIInChI=1S/C31H38N2O4S/c1-6-31(7-2)19-30(3,4)26-24-16-21(29(35)32-22-14-15-38(36)18-22)10-13-25(24)33(27(26)28(31)34)17-20-8-11-23(37-5)12-9-20/h8-13,16,22H,6-7,14-15,17-19H2,1-5H3,(H,32,35)
InChIKeyQYGUGBGTPDQYRC-UHFFFAOYSA-N
XLogP5.62
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide with MolForge

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432665
N-(4-methoxybenzyl)-1,5-dimethyl-1H-indole-2-carboxamide
CID 7346145
1-Benzyl-2,3-dimethyl-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H-indole-5-carboxamide
CID 16025863
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-N-ethylsulfonyl-2-(4-methoxyphenyl)indole-6-carboxamide
CID 44441614
US10947222, Example 57
CID 134523905
US10947222, Example 33
CID 134534339
US10947222, Example 29
CID 134534512
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-(2-Ethyl-6-methylphenyl)-2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H,2H,3H,4H-pyrrolo[3,4-B]indol-2-YL]acetamide
CID 16022934
N-[(4-Ethoxyphenyl)methyl]-1,2,3-trimethyl-1H-indole-5-carboxamide
CID 16025708
N-ethyl-1-[(4-methoxyphenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxamide
CID 168283901
9-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yloxycarbazole-3-carboxamide
CID 172459101

Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide?
The IUPAC name of 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide (CID 144535046) is 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide.
What is the SMILES notation for 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide?
The canonical SMILES for 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide is CCC1(CC)CC(C)(C)c2c(n(Cc3ccc(OC)cc3)c3ccc(C(=O)NC4CCS(=O)C4)cc23)C1=O.
What is the InChIKey of 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide?
The InChIKey is QYGUGBGTPDQYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4S/c1-6-31(7-2)19-30(3,4)26-24-16-21(29(35)32-22-14-15-38(36)18-22)10-13-25(24)33(27(26)28(31)34)17-20-8-11-23(37-5)12-9-20/h8-13,16,22H,6-7,14-15,17-19H2,1-5H3,(H,32,35).
What are the key properties of 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide?
7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide has a molecular weight of 534.72 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-N-(1-oxothiolan-3-yl)-6H-carbazole-3-carboxamide is sourced from PubChem (CID 144535046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).