1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid

C18H16ClNO2 — CID 150063466

IUPAC1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
SMILESCCc1cc2ccc(C(=O)O)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C18H16ClNO2/c1-2-15-9-12-7-8-13(18(21)22)10-17(12)20(15)11-14-5-3-4-6-16(14)19/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyDNTURBKPOJUGBR-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.60
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid

1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid (PubChem CID 150063466) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
PubChem CID150063466
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
SMILESCCc1cc2ccc(C(=O)O)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C18H16ClNO2/c1-2-15-9-12-7-8-13(18(21)22)10-17(12)20(15)11-14-5-3-4-6-16(14)19/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyDNTURBKPOJUGBR-UHFFFAOYSA-N
XLogP4.60
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062900
2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
CID 22627306
2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117180404
1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid
CID 150752665
3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 18680874
1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid
CID 117180897
1-[(2-chlorophenyl)methyl]-8-methyl-2-oxoquinoline-6-carboxylic acid
CID 82213063
4-chloro-3-ethylbenzoic acid
CID 21412279
1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
CID 10223376
2-chloro-1-[(2-chlorophenyl)methyl]-3-ethylindole-6-carboxamide
CID 22627339
[3-[(2-chlorophenyl)methyl]-2-propylbenzimidazol-5-yl]-piperidin-1-ylmethanone
CID 18315440
ethyl 2-benzyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18680791

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid (CID 150063466) is 1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid is CCc1cc2ccc(C(=O)O)cc2n1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid?
The InChIKey is DNTURBKPOJUGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-2-15-9-12-7-8-13(18(21)22)10-17(12)20(15)11-14-5-3-4-6-16(14)19/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid?
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid has a molecular weight of 313.78 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid is sourced from PubChem (CID 150063466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).