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

C18H16BrNO2 — CID 4993473

IUPAC2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
SMILESCc1ccc(C)c2c(CC(=O)O)c(-c3cccc(Br)c3)[nH]c12
InChIInChI=1S/C18H16BrNO2/c1-10-6-7-11(2)17-16(10)14(9-15(21)22)18(20-17)12-4-3-5-13(19)8-12/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyMRKZIQWRCOVKQZ-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.84
Rot. Bonds3

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

2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid (PubChem CID 4993473) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
PubChem CID4993473
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Name2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
SMILESCc1ccc(C)c2c(CC(=O)O)c(-c3cccc(Br)c3)[nH]c12
InChIInChI=1S/C18H16BrNO2/c1-10-6-7-11(2)17-16(10)14(9-15(21)22)18(20-17)12-4-3-5-13(19)8-12/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyMRKZIQWRCOVKQZ-UHFFFAOYSA-N
XLogP4.84
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4,7-dimethyl-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3667771
2-[2-(2-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3448153
2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3924560
2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
CID 3506906
2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid
CID 5203529
2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3528204
2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 5207685
2-[4-chloro-2-(3-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3934205
2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 4580222
2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4037576
2-[5-methoxy-7-methyl-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3914330
2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 5039749

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid (CID 4993473) is 2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid is Cc1ccc(C)c2c(CC(=O)O)c(-c3cccc(Br)c3)[nH]c12.
What is the InChIKey of 2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid?
The InChIKey is MRKZIQWRCOVKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2/c1-10-6-7-11(2)17-16(10)14(9-15(21)22)18(20-17)12-4-3-5-13(19)8-12/h3-8,20H,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid?
2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid has a molecular weight of 358.24 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4993473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).