5-(4-methylphenyl)-1H-indole-3-carboxylic acid

C16H13NO2 — CID 82297777

IUPAC5-(4-methylphenyl)-1H-indole-3-carboxylic acid
SMILESCc1ccc(-c2ccc3[nH]cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C16H13NO2/c1-10-2-4-11(5-3-10)12-6-7-15-13(8-12)14(9-17-15)16(18)19/h2-9,17H,1H3,(H,18,19)
InChIKeyOSAAVNOLSKTWNN-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.84
Rot. Bonds2

About 5-(4-methylphenyl)-1H-indole-3-carboxylic acid

5-(4-methylphenyl)-1H-indole-3-carboxylic acid (PubChem CID 82297777) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-1H-indole-3-carboxylic acid
PubChem CID82297777
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name5-(4-methylphenyl)-1H-indole-3-carboxylic acid
SMILESCc1ccc(-c2ccc3[nH]cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C16H13NO2/c1-10-2-4-11(5-3-10)12-6-7-15-13(8-12)14(9-17-15)16(18)19/h2-9,17H,1H3,(H,18,19)
InChIKeyOSAAVNOLSKTWNN-UHFFFAOYSA-N
XLogP3.84
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5-(4-chlorophenyl)-1H-indole-3-carboxylic acid
CID 82306175
5-(3,5-dichlorophenyl)-1H-indole-3-carboxylic acid
CID 172654759
6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid
CID 86698689
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid
CID 95483214
4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 63554781
(5-chloro-1H-indol-3-yl)-(4-methylphenyl)methanone
CID 59430906
ethane;N-ethyl-5-(4-fluorophenyl)-1H-indole-3-carboxamide
CID 142425851
6-methylazulene-2-carboxylic acid
CID 57055895
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890
1-(5-chloro-1H-indol-3-yl)-2-(4-methylphenyl)ethanone
CID 63878353
2-[5-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 131953217

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 5-(4-methylphenyl)-1H-indole-3-carboxylic acid (CID 82297777) is 5-(4-methylphenyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylphenyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-(4-methylphenyl)-1H-indole-3-carboxylic acid is Cc1ccc(-c2ccc3[nH]cc(C(=O)O)c3c2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1H-indole-3-carboxylic acid?
The InChIKey is OSAAVNOLSKTWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-10-2-4-11(5-3-10)12-6-7-15-13(8-12)14(9-17-15)16(18)19/h2-9,17H,1H3,(H,18,19).
What are the key properties of 5-(4-methylphenyl)-1H-indole-3-carboxylic acid?
5-(4-methylphenyl)-1H-indole-3-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 82297777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).