4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid

C17H16ClNO2 — CID 167188994

IUPAC4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid
SMILESCc1cc(Cl)cc2c1CCN2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16ClNO2/c1-11-8-14(18)9-16-15(11)6-7-19(16)10-12-2-4-13(5-3-12)17(20)21/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
InChIKeyGSIXZDWBSBFXIF-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.91
Rot. Bonds3

About 4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid

4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid (PubChem CID 167188994) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid
PubChem CID167188994
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid
SMILESCc1cc(Cl)cc2c1CCN2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16ClNO2/c1-11-8-14(18)9-16-15(11)6-7-19(16)10-12-2-4-13(5-3-12)17(20)21/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
InChIKeyGSIXZDWBSBFXIF-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

4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid
CID 168861218
1-[4-[(6-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]-2-hydroxyethanone
CID 158369593
1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid
CID 171787789
N-[1-[(3-chlorophenyl)methyl]-4,6-dimethyl-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
CID 25191104
1-[1-[(4-bromophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662471
CID 89204478
CID 89204478
4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
CID 53214174
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
CID 143047326
4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903620
4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid
CID 19777978
1-[1-[(3,4-difluorophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662248

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid (CID 167188994) is 4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid is Cc1cc(Cl)cc2c1CCN2Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid?
The InChIKey is GSIXZDWBSBFXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-11-8-14(18)9-16-15(11)6-7-19(16)10-12-2-4-13(5-3-12)17(20)21/h2-5,8-9H,6-7,10H2,1H3,(H,20,21).
What are the key properties of 4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid?
4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic 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 4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 167188994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).