2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid

C18H14ClNO4 — CID 4711697

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
InChIKeyDHEMTWWLRLOBKI-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.62
Rot. Bonds4

About 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid (PubChem CID 4711697) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid
PubChem CID4711697
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
InChIKeyDHEMTWWLRLOBKI-UHFFFAOYSA-N
XLogP3.62
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid (CID 4711697) is 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid?
The InChIKey is DHEMTWWLRLOBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid has a molecular weight of 343.77 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid is sourced from PubChem (CID 4711697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).