1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid

C16H13ClFNO2 — CID 80564070

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H13ClFNO2/c17-13-8-12(18)6-5-11(13)9-19-14-4-2-1-3-10(14)7-15(19)16(20)21/h1-6,8,15H,7,9H2,(H,20,21)
InChIKeyIITSOVQVNFXDSS-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.49
Rot. Bonds3

About 1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid

1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 80564070) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID80564070
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H13ClFNO2/c17-13-8-12(18)6-5-11(13)9-19-14-4-2-1-3-10(14)7-15(19)16(20)21/h1-6,8,15H,7,9H2,(H,20,21)
InChIKeyIITSOVQVNFXDSS-UHFFFAOYSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid (CID 80564070) is 1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)C1Cc2ccccc2N1Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is IITSOVQVNFXDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c17-13-8-12(18)6-5-11(13)9-19-14-4-2-1-3-10(14)7-15(19)16(20)21/h1-6,8,15H,7,9H2,(H,20,21).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid?
1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 305.74 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 80564070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).