3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid

C20H14ClN3O2 — CID 163857541

IUPAC3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid
SMILESCc1cnc(-n2cc(-c3ccccc3Cl)c3ccc(C(=O)O)cc32)nc1
InChIInChI=1S/C20H14ClN3O2/c1-12-9-22-20(23-10-12)24-11-16(14-4-2-3-5-17(14)21)15-7-6-13(19(25)26)8-18(15)24/h2-11H,1H3,(H,25,26)
InChIKeyOZPUMNMIFLPPTF-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.75
Rot. Bonds3

About 3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid

3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid (PubChem CID 163857541) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid
PubChem CID163857541
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid
SMILESCc1cnc(-n2cc(-c3ccccc3Cl)c3ccc(C(=O)O)cc32)nc1
InChIInChI=1S/C20H14ClN3O2/c1-12-9-22-20(23-10-12)24-11-16(14-4-2-3-5-17(14)21)15-7-6-13(19(25)26)8-18(15)24/h2-11H,1H3,(H,25,26)
InChIKeyOZPUMNMIFLPPTF-UHFFFAOYSA-N
XLogP4.75
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
CID 156600955
1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid
CID 67961330
3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid
CID 170838792
[1-[5-(2-chlorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone
CID 118666113
3-(2,4-dichlorophenyl)-1-methylindole-6-carboxylic acid
CID 170838813
1-methyl-3-[2-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 170838791
4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid
CID 67961359
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylindol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 118671727
4-(5-methyl-2-pyridinyl)-1-phenylindole-6-carboxylic acid
CID 67512149
2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
CID 22627306
3-(3-chlorophenyl)-1-methylindole-6-carboxylic acid
CID 170838816
3-(2-chlorophenyl)-4,5-dimethoxybenzoic acid
CID 82039088

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid?
The IUPAC name of 3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid (CID 163857541) is 3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid?
The canonical SMILES for 3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid is Cc1cnc(-n2cc(-c3ccccc3Cl)c3ccc(C(=O)O)cc32)nc1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid?
The InChIKey is OZPUMNMIFLPPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c1-12-9-22-20(23-10-12)24-11-16(14-4-2-3-5-17(14)21)15-7-6-13(19(25)26)8-18(15)24/h2-11H,1H3,(H,25,26).
What are the key properties of 3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid?
3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid has a molecular weight of 363.80 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid is sourced from PubChem (CID 163857541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).