2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid

C19H18ClNO2 — CID 5039749

IUPAC2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid
SMILESCCc1ccc(-c2[nH]c3c(C)ccc(Cl)c3c2CC(=O)O)cc1
InChIInChI=1S/C19H18ClNO2/c1-3-12-5-7-13(8-6-12)19-14(10-16(22)23)17-15(20)9-4-11(2)18(17)21-19/h4-9,21H,3,10H2,1-2H3,(H,22,23)
InChIKeyUORFNYQREOGMCD-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.99
Rot. Bonds4

About 2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid

2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid (PubChem CID 5039749) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid
PubChem CID5039749
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid
SMILESCCc1ccc(-c2[nH]c3c(C)ccc(Cl)c3c2CC(=O)O)cc1
InChIInChI=1S/C19H18ClNO2/c1-3-12-5-7-13(8-6-12)19-14(10-16(22)23)17-15(20)9-4-11(2)18(17)21-19/h4-9,21H,3,10H2,1-2H3,(H,22,23)
InChIKeyUORFNYQREOGMCD-UHFFFAOYSA-N
XLogP4.99
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid
CID 5203529
2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 5207685
2-[2-(4-ethylphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 5217897
2-[4-chloro-2-(3-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3934205
2-[7-ethyl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
CID 4211114
2-(5-chloro-2,8-dimethyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 82246809
2-[4,7-dimethyl-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3667771
2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3924560
2-[4,6-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3967838
2-[7-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 4262211
2-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5138090
2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4993473

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid (CID 5039749) is 2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid is CCc1ccc(-c2[nH]c3c(C)ccc(Cl)c3c2CC(=O)O)cc1.
What is the InChIKey of 2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid?
The InChIKey is UORFNYQREOGMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-3-12-5-7-13(8-6-12)19-14(10-16(22)23)17-15(20)9-4-11(2)18(17)21-19/h4-9,21H,3,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid?
2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid has a molecular weight of 327.81 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 5039749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).