1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid

C18H14ClNO4 — CID 174484175

IUPAC1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c2cc(C(=O)O)ccc2n1CC(=O)O
InChIInChI=1S/C18H14ClNO4/c1-10-17(11-2-5-13(19)6-3-11)14-8-12(18(23)24)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyOZAXYDDTQLKJBL-UHFFFAOYSA-N
MW343.77 g/mol
LogP4.05
Rot. Bonds4

About 1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid

1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid (PubChem CID 174484175) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
PubChem CID174484175
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c2cc(C(=O)O)ccc2n1CC(=O)O
InChIInChI=1S/C18H14ClNO4/c1-10-17(11-2-5-13(19)6-3-11)14-8-12(18(23)24)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyOZAXYDDTQLKJBL-UHFFFAOYSA-N
XLogP4.05
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-chloro-3-(4-chlorobenzoyl)-2-methylindol-1-yl]acetic acid
CID 154125562
3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid
CID 130341331
2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
CID 67151302
1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid
CID 126478672
6-chloro-10-ethyl-9-oxoacridine-2-carboxylic acid
CID 10979548
2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid
CID 68617608
2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid
CID 52918676
2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid
CID 20529167
2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid
CID 68616764
2-[3-(4-chlorophenyl)sulfonyl-2,5-dimethylindol-1-yl]acetic acid
CID 10407275
1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid (CID 174484175) is 1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid is Cc1c(-c2ccc(Cl)cc2)c2cc(C(=O)O)ccc2n1CC(=O)O.
What is the InChIKey of 1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid?
The InChIKey is OZAXYDDTQLKJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-10-17(11-2-5-13(19)6-3-11)14-8-12(18(23)24)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid?
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid has a molecular weight of 343.77 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 174484175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).