3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid

C27H21NO3 — CID 59214606

IUPAC3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid
SMILESCOc1ccc(-c2cc3c4ccccc4ccc3n2-c2cccc(C(=O)O)c2)c(C)c1
InChIInChI=1S/C27H21NO3/c1-17-14-21(31-2)11-12-22(17)26-16-24-23-9-4-3-6-18(23)10-13-25(24)28(26)20-8-5-7-19(15-20)27(29)30/h3-16H,1-2H3,(H,29,30)
InChIKeySJRRGAADFMZUGO-UHFFFAOYSA-N
MW407.47 g/mol
LogP6.47
Rot. Bonds4

About 3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid

3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid (PubChem CID 59214606) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid
PubChem CID59214606
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid
SMILESCOc1ccc(-c2cc3c4ccccc4ccc3n2-c2cccc(C(=O)O)c2)c(C)c1
InChIInChI=1S/C27H21NO3/c1-17-14-21(31-2)11-12-22(17)26-16-24-23-9-4-3-6-18(23)10-13-25(24)28(26)20-8-5-7-19(15-20)27(29)30/h3-16H,1-2H3,(H,29,30)
InChIKeySJRRGAADFMZUGO-UHFFFAOYSA-N
XLogP6.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid
CID 59214608
3-(2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid
CID 59214501
4-(3-methoxyphenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037563
3-(4-methoxy-2-methylphenyl)-4-methylbenzoic acid
CID 81476317
(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone
CID 155598914
1-(4-methoxyphenyl)-2-methylindole-3-carboxylic acid
CID 172684717
2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile
CID 138735973
2-(4-methoxy-2-methylphenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 4041653
1-(3-chlorophenyl)-2-(4-methoxyphenyl)indol-4-ol
CID 71725275
3-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]-9-(4-methoxyphenyl)carbazole;3-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]-9-(2,4,6-trimethylphenyl)carbazole
CID 161371248
3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid
CID 141473865
2-(3,6-dimethoxycarbazol-9-yl)benzene-1,3-dicarboxylic acid
CID 175202361

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid?
The IUPAC name of 3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid (CID 59214606) is 3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid is COc1ccc(-c2cc3c4ccccc4ccc3n2-c2cccc(C(=O)O)c2)c(C)c1.
What is the InChIKey of 3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid?
The InChIKey is SJRRGAADFMZUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c1-17-14-21(31-2)11-12-22(17)26-16-24-23-9-4-3-6-18(23)10-13-25(24)28(26)20-8-5-7-19(15-20)27(29)30/h3-16H,1-2H3,(H,29,30).
What are the key properties of 3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid?
3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid has a molecular weight of 407.47 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid is sourced from PubChem (CID 59214606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).