4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid

C22H21NO5 — CID 70560382

IUPAC4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid
SMILESCOc1cc2c3c(n(Cc4ccccc4)c2c(OC)c1C)C(=O)C(C(=O)O)C3
InChIInChI=1S/C22H21NO5/c1-12-17(27-2)10-15-14-9-16(22(25)26)20(24)18(14)23(19(15)21(12)28-3)11-13-7-5-4-6-8-13/h4-8,10,16H,9,11H2,1-3H3,(H,25,26)
InChIKeyYVUDOKIVFBYWRF-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.45
Rot. Bonds5

About 4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid

4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid (PubChem CID 70560382) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid
PubChem CID70560382
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid
SMILESCOc1cc2c3c(n(Cc4ccccc4)c2c(OC)c1C)C(=O)C(C(=O)O)C3
InChIInChI=1S/C22H21NO5/c1-12-17(27-2)10-15-14-9-16(22(25)26)20(24)18(14)23(19(15)21(12)28-3)11-13-7-5-4-6-8-13/h4-8,10,16H,9,11H2,1-3H3,(H,25,26)
InChIKeyYVUDOKIVFBYWRF-UHFFFAOYSA-N
XLogP3.45
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzyl-4-methoxy-7,8-dihydro-6H-cyclopenta[g]indol-2-yl)ethanone
CID 11336158
9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 22739584
1-benzyl-4-hydroxy-3-methoxy-5,6-dimethylpyridin-2-one
CID 54710992
22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione
CID 10624592
1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035
2-(3-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl)acetic acid
CID 95914099
methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 6711355
(1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate
CID 10255609
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 25352472
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
4-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108846

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid?
The IUPAC name of 4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid (CID 70560382) is 4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid.
What is the SMILES notation for 4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid?
The canonical SMILES for 4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid is COc1cc2c3c(n(Cc4ccccc4)c2c(OC)c1C)C(=O)C(C(=O)O)C3.
What is the InChIKey of 4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid?
The InChIKey is YVUDOKIVFBYWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-12-17(27-2)10-15-14-9-16(22(25)26)20(24)18(14)23(19(15)21(12)28-3)11-13-7-5-4-6-8-13/h4-8,10,16H,9,11H2,1-3H3,(H,25,26).
What are the key properties of 4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid?
4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid is sourced from PubChem (CID 70560382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).