2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid

C19H18ClNO2 — CID 165351742

IUPAC2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
SMILESCc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO2/c1-12-3-8-18-17(9-12)16(10-19(22)23)13(2)21(18)11-14-4-6-15(20)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyRYVJNMHSTKLFJI-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.59
Rot. Bonds4

About 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid

2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid (PubChem CID 165351742) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
PubChem CID165351742
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
SMILESCc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO2/c1-12-3-8-18-17(9-12)16(10-19(22)23)13(2)21(18)11-14-4-6-15(20)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyRYVJNMHSTKLFJI-UHFFFAOYSA-N
XLogP4.59
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453878
2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453730
2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid
CID 23368758
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
9-[[4-[(3,6-dimethylcarbazol-9-yl)methyl]phenyl]methyl]-3,6-dimethylcarbazole
CID 58883537
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
10-benzyl-2-chloro-7-methylacridin-9-one
CID 139792411
2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 58957239
3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid
CID 159005683
2-[1-[(2,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]ethanamine
CID 130187744

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid (CID 165351742) is 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid is Cc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid?
The InChIKey is RYVJNMHSTKLFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-12-3-8-18-17(9-12)16(10-19(22)23)13(2)21(18)11-14-4-6-15(20)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid?
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid has a molecular weight of 327.81 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid is sourced from PubChem (CID 165351742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).