2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid

C18H16ClNO3 — CID 174474120

IUPAC2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid
SMILESCOCc1c(CC(=O)O)[nH]c2ccc(Cl)c(-c3ccccc3)c12
InChIInChI=1S/C18H16ClNO3/c1-23-10-12-15(9-16(21)22)20-14-8-7-13(19)17(18(12)14)11-5-3-2-4-6-11/h2-8,20H,9-10H2,1H3,(H,21,22)
InChIKeySABCRHRIQYGYRV-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.26
Rot. Bonds5

About 2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid

2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid (PubChem CID 174474120) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid
PubChem CID174474120
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid
SMILESCOCc1c(CC(=O)O)[nH]c2ccc(Cl)c(-c3ccccc3)c12
InChIInChI=1S/C18H16ClNO3/c1-23-10-12-15(9-16(21)22)20-14-8-7-13(19)17(18(12)14)11-5-3-2-4-6-11/h2-8,20H,9-10H2,1H3,(H,21,22)
InChIKeySABCRHRIQYGYRV-UHFFFAOYSA-N
XLogP4.26
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid?
The IUPAC name of 2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid (CID 174474120) is 2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid is COCc1c(CC(=O)O)[nH]c2ccc(Cl)c(-c3ccccc3)c12.
What is the InChIKey of 2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid?
The InChIKey is SABCRHRIQYGYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-23-10-12-15(9-16(21)22)20-14-8-7-13(19)17(18(12)14)11-5-3-2-4-6-11/h2-8,20H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid?
2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid has a molecular weight of 329.78 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid is sourced from PubChem (CID 174474120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).