4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid

C18H16ClNO4 — CID 68557486

IUPAC4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid
SMILESCCOc1ccc2c(c1)C(C)(c1cc(C(=O)O)ccc1Cl)C(=O)N2
InChIInChI=1S/C18H16ClNO4/c1-3-24-11-5-7-15-13(9-11)18(2,17(23)20-15)12-8-10(16(21)22)4-6-14(12)19/h4-9H,3H2,1-2H3,(H,20,23)(H,21,22)
InChIKeySQFSRRLAYHCJTL-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.69
Rot. Bonds4

About 4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid

4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid (PubChem CID 68557486) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid
PubChem CID68557486
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid
SMILESCCOc1ccc2c(c1)C(C)(c1cc(C(=O)O)ccc1Cl)C(=O)N2
InChIInChI=1S/C18H16ClNO4/c1-3-24-11-5-7-15-13(9-11)18(2,17(23)20-15)12-8-10(16(21)22)4-6-14(12)19/h4-9H,3H2,1-2H3,(H,20,23)(H,21,22)
InChIKeySQFSRRLAYHCJTL-UHFFFAOYSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337920
3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid
CID 53228147
4'-(3-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337908
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
(3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 806524
5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one
CID 13084685
5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084631
N-(4-ethoxyphenyl)-3,3-dimethyl-2-oxo-1H-indole-6-carboxamide
CID 57261046
4'-(2-chloro-5-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337922
4-amino-3-(4-ethoxyphenyl)benzoic acid
CID 82299861
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide
CID 68557814

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid (CID 68557486) is 4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid is CCOc1ccc2c(c1)C(C)(c1cc(C(=O)O)ccc1Cl)C(=O)N2.
What is the InChIKey of 4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid?
The InChIKey is SQFSRRLAYHCJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-3-24-11-5-7-15-13(9-11)18(2,17(23)20-15)12-8-10(16(21)22)4-6-14(12)19/h4-9H,3H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid?
4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid has a molecular weight of 345.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid is sourced from PubChem (CID 68557486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).