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

C17H13BrClNO2 — CID 5203529

IUPAC2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid
SMILESCc1ccc(Cl)c2c(CC(=O)O)c(-c3ccc(Br)cc3)[nH]c12
InChIInChI=1S/C17H13BrClNO2/c1-9-2-7-13(19)15-12(8-14(21)22)17(20-16(9)15)10-3-5-11(18)6-4-10/h2-7,20H,8H2,1H3,(H,21,22)
InChIKeyAEULRCRMHPIMIC-UHFFFAOYSA-N
MW378.65 g/mol
LogP5.19
Rot. Bonds3

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

2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid (PubChem CID 5203529) has the molecular formula C17H13BrClNO2 and a molecular weight of 378.65 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid
PubChem CID5203529
Molecular FormulaC17H13BrClNO2
Molecular Weight378.65 g/mol
Exact Mass376.98
IUPAC Name2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid
SMILESCc1ccc(Cl)c2c(CC(=O)O)c(-c3ccc(Br)cc3)[nH]c12
InChIInChI=1S/C17H13BrClNO2/c1-9-2-7-13(19)15-12(8-14(21)22)17(20-16(9)15)10-3-5-11(18)6-4-10/h2-7,20H,8H2,1H3,(H,21,22)
InChIKeyAEULRCRMHPIMIC-UHFFFAOYSA-N
XLogP5.19
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.65
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 5039749
2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 5207685
2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4993473
2-[4-chloro-2-(3-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3934205
2-(5-chloro-2,8-dimethyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 82246809
2-[2-(2-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3448153
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
3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid
CID 165440969
2-[7-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 4262211
2-[4,6-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3967838
2-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5138090

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid (CID 5203529) is 2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid is Cc1ccc(Cl)c2c(CC(=O)O)c(-c3ccc(Br)cc3)[nH]c12.
What is the InChIKey of 2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid?
The InChIKey is AEULRCRMHPIMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO2/c1-9-2-7-13(19)15-12(8-14(21)22)17(20-16(9)15)10-3-5-11(18)6-4-10/h2-7,20H,8H2,1H3,(H,21,22).
What are the key properties of 2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid?
2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid has a molecular weight of 378.65 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 5203529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).