7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate

C51H56N2O8 — CID 157128177

IUPAC7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate
SMILESCCC1(CC)CC(C)(C)c2c(n(Cc3ccc(OC)cc3)c3ccc(C(=O)O)cc23)C1=O.COC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(OC)cc2)C(=O)CCC1(C)C
InChIInChI=1S/C27H31NO4.C24H25NO4/c1-6-27(7-2)16-26(3,4)22-20-14-18(25(30)31)10-13-21(20)28(23(22)24(27)29)15-17-8-11-19(32-5)12-9-17;1-24(2)12-11-20(26)22-21(24)18-13-16(23(27)29-4)7-10-19(18)25(22)14-15-5-8-17(28-3)9-6-15/h8-14H,6-7,15-16H2,1-5H3,(H,30,31);5-10,13H,11-12,14H2,1-4H3
InChIKeyAITBUMWKDSTSJC-UHFFFAOYSA-N
MW825.02 g/mol
LogP10.81
Rot. Bonds10

About 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate

7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate (PubChem CID 157128177) has the molecular formula C51H56N2O8 and a molecular weight of 825.02 g/mol. Its IUPAC name is 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate.

Molecular Properties

Compound Name7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate
PubChem CID157128177
Molecular FormulaC51H56N2O8
Molecular Weight825.02 g/mol
Exact Mass824.40
IUPAC Name7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate
SMILESCCC1(CC)CC(C)(C)c2c(n(Cc3ccc(OC)cc3)c3ccc(C(=O)O)cc23)C1=O.COC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(OC)cc2)C(=O)CCC1(C)C
InChIInChI=1S/C27H31NO4.C24H25NO4/c1-6-27(7-2)16-26(3,4)22-20-14-18(25(30)31)10-13-21(20)28(23(22)24(27)29)15-17-8-11-19(32-5)12-9-17;1-24(2)12-11-20(26)22-21(24)18-13-16(23(27)29-4)7-10-19(18)25(22)14-15-5-8-17(28-3)9-6-15/h8-14H,6-7,15-16H2,1-5H3,(H,30,31);5-10,13H,11-12,14H2,1-4H3
InChIKeyAITBUMWKDSTSJC-UHFFFAOYSA-N
XLogP10.81
TPSA126.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.02
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179
2-(4-Benzyloxy-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275451
3-Tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 11691462
4'-((5-(3-methoxybenzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 53239857
3-[[6-[1-[(4-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 53345708
2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074807
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682147
1-Cyclohexyl-2-[4-[[2-morpholino-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid
CID 16729593
5-(4-tert-butylbenzyl)-3-(4-isopropoxyphenyl)-1-(4-(isopropylamino)phenyl)-1H-indole-2-carboxylic acid
CID 44585940
1-[2-Oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid
CID 46867931

Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate?
The IUPAC name of 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate (CID 157128177) is 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate.
What is the SMILES notation for 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate?
The canonical SMILES for 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate is CCC1(CC)CC(C)(C)c2c(n(Cc3ccc(OC)cc3)c3ccc(C(=O)O)cc23)C1=O.COC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(OC)cc2)C(=O)CCC1(C)C.
What is the InChIKey of 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate?
The InChIKey is AITBUMWKDSTSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4.C24H25NO4/c1-6-27(7-2)16-26(3,4)22-20-14-18(25(30)31)10-13-21(20)28(23(22)24(27)29)15-17-8-11-19(32-5)12-9-17;1-24(2)12-11-20(26)22-21(24)18-13-16(23(27)29-4)7-10-19(18)25(22)14-15-5-8-17(28-3)9-6-15/h8-14H,6-7,15-16H2,1-5H3,(H,30,31);5-10,13H,11-12,14H2,1-4H3.
What are the key properties of 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate?
7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate has a molecular weight of 825.02 g/mol, XLogP of 10.81, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate is sourced from PubChem (CID 157128177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).