1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid

C17H16ClNO2 — CID 106865343

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCc1ccc(CN2CCc3cc(C(=O)O)ccc32)c(Cl)c1
InChIInChI=1S/C17H16ClNO2/c1-11-2-3-14(15(18)8-11)10-19-7-6-12-9-13(17(20)21)4-5-16(12)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
InChIKeyRZRRMJFRLABYHZ-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.91
Rot. Bonds3

About 1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid

1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid (PubChem CID 106865343) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid
PubChem CID106865343
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCc1ccc(CN2CCc3cc(C(=O)O)ccc32)c(Cl)c1
InChIInChI=1S/C17H16ClNO2/c1-11-2-3-14(15(18)8-11)10-19-7-6-12-9-13(17(20)21)4-5-16(12)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
InChIKeyRZRRMJFRLABYHZ-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindol-5-amine
CID 106864189
1-[(2-chloro-4-methylphenyl)methyl]-5-methyl-2,3-dihydroindol-6-amine
CID 106864235
3-chloro-4-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline
CID 63405916
1-[1-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662285
1-[1-[(4-bromophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662471
1-(2,4-dimethylpentyl)-2,3-dihydroindole-5-carboxylic acid
CID 114200376
1-(1-benzyl-2,3-dihydroindol-5-yl)-2-hydroxyethanone
CID 58460267
4-[(5-carbamoyl-2,3-dihydroindol-1-yl)methyl]benzoyl iodide
CID 90075277
3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride
CID 22387751
1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106865555
3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid
CID 63074922
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106864502

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid (CID 106865343) is 1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid is Cc1ccc(CN2CCc3cc(C(=O)O)ccc32)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is RZRRMJFRLABYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-11-2-3-14(15(18)8-11)10-19-7-6-12-9-13(17(20)21)4-5-16(12)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,21).
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid?
1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 301.77 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 106865343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).