2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid

C19H16ClNO3 — CID 53249089

IUPAC2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid
SMILESCCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3/c1-2-16-15(11-18(22)23)14-5-3-4-6-17(14)21(16)19(24)12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyPXAOCNSFMKXJLV-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.17
Rot. Bonds4

About 2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid (PubChem CID 53249089) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid
PubChem CID53249089
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid
SMILESCCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3/c1-2-16-15(11-18(22)23)14-5-3-4-6-17(14)21(16)19(24)12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyPXAOCNSFMKXJLV-UHFFFAOYSA-N
XLogP4.17
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid (CID 53249089) is 2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid is CCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid?
The InChIKey is PXAOCNSFMKXJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-2-16-15(11-18(22)23)14-5-3-4-6-17(14)21(16)19(24)12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3,(H,22,23).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid has a molecular weight of 341.79 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2-ethylindol-3-yl]acetic acid is sourced from PubChem (CID 53249089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).