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

C17H12Cl3NO2 — CID 5207685

IUPAC2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid
SMILESCc1ccc(Cl)c2c(CC(=O)O)c(-c3ccc(Cl)c(Cl)c3)[nH]c12
InChIInChI=1S/C17H12Cl3NO2/c1-8-2-4-12(19)15-10(7-14(22)23)17(21-16(8)15)9-3-5-11(18)13(20)6-9/h2-6,21H,7H2,1H3,(H,22,23)
InChIKeySIGQCFMHQWAAKH-UHFFFAOYSA-N
MW368.65 g/mol
LogP5.73
Rot. Bonds3

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

2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid (PubChem CID 5207685) has the molecular formula C17H12Cl3NO2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid
PubChem CID5207685
Molecular FormulaC17H12Cl3NO2
Molecular Weight368.65 g/mol
Exact Mass366.99
IUPAC Name2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid
SMILESCc1ccc(Cl)c2c(CC(=O)O)c(-c3ccc(Cl)c(Cl)c3)[nH]c12
InChIInChI=1S/C17H12Cl3NO2/c1-8-2-4-12(19)15-10(7-14(22)23)17(21-16(8)15)9-3-5-11(18)13(20)6-9/h2-6,21H,7H2,1H3,(H,22,23)
InChIKeySIGQCFMHQWAAKH-UHFFFAOYSA-N
XLogP5.73
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid (CID 5207685) is 2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid is Cc1ccc(Cl)c2c(CC(=O)O)c(-c3ccc(Cl)c(Cl)c3)[nH]c12.
What is the InChIKey of 2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid?
The InChIKey is SIGQCFMHQWAAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO2/c1-8-2-4-12(19)15-10(7-14(22)23)17(21-16(8)15)9-3-5-11(18)13(20)6-9/h2-6,21H,7H2,1H3,(H,22,23).
What are the key properties of 2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid?
2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid has a molecular weight of 368.65 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 5207685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).