1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid

C18H13ClFNO4 — CID 154506172

IUPAC1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid
SMILESCOC(=O)C(c1ccc(F)cc1Cl)n1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C18H13ClFNO4/c1-25-18(24)16(13-6-5-10(20)9-14(13)19)21-8-7-11-12(17(22)23)3-2-4-15(11)21/h2-9,16H,1H3,(H,22,23)
InChIKeySBHNKSAKHOTHDV-UHFFFAOYSA-N
MW361.76 g/mol
LogP3.89
Rot. Bonds4

About 1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid

1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid (PubChem CID 154506172) has the molecular formula C18H13ClFNO4 and a molecular weight of 361.76 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid
PubChem CID154506172
Molecular FormulaC18H13ClFNO4
Molecular Weight361.76 g/mol
Exact Mass361.05
IUPAC Name1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid
SMILESCOC(=O)C(c1ccc(F)cc1Cl)n1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C18H13ClFNO4/c1-25-18(24)16(13-6-5-10(20)9-14(13)19)21-8-7-11-12(17(22)23)3-2-4-15(11)21/h2-9,16H,1H3,(H,22,23)
InChIKeySBHNKSAKHOTHDV-UHFFFAOYSA-N
XLogP3.89
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid (CID 154506172) is 1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid is COC(=O)C(c1ccc(F)cc1Cl)n1ccc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid?
The InChIKey is SBHNKSAKHOTHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO4/c1-25-18(24)16(13-6-5-10(20)9-14(13)19)21-8-7-11-12(17(22)23)3-2-4-15(11)21/h2-9,16H,1H3,(H,22,23).
What are the key properties of 1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid?
1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid has a molecular weight of 361.76 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid is sourced from PubChem (CID 154506172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).