5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid

C18H13ClFNO2S — CID 174572280

IUPAC5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)ccc2N1Cc1csc2ccc(F)cc12
InChIInChI=1S/C18H13ClFNO2S/c19-12-1-3-15-10(5-12)6-16(18(22)23)21(15)8-11-9-24-17-4-2-13(20)7-14(11)17/h1-5,7,9,16H,6,8H2,(H,22,23)
InChIKeyRHIKNDFHJYQQDF-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.71
Rot. Bonds3

About 5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid

5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 174572280) has the molecular formula C18H13ClFNO2S and a molecular weight of 361.83 g/mol. Its IUPAC name is 5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID174572280
Molecular FormulaC18H13ClFNO2S
Molecular Weight361.83 g/mol
Exact Mass361.03
IUPAC Name5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)ccc2N1Cc1csc2ccc(F)cc12
InChIInChI=1S/C18H13ClFNO2S/c19-12-1-3-15-10(5-12)6-16(18(22)23)21(15)8-11-9-24-17-4-2-13(20)7-14(11)17/h1-5,7,9,16H,6,8H2,(H,22,23)
InChIKeyRHIKNDFHJYQQDF-UHFFFAOYSA-N
XLogP4.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (CID 174572280) is 5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)C1Cc2cc(Cl)ccc2N1Cc1csc2ccc(F)cc12.
What is the InChIKey of 5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is RHIKNDFHJYQQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO2S/c19-12-1-3-15-10(5-12)6-16(18(22)23)21(15)8-11-9-24-17-4-2-13(20)7-14(11)17/h1-5,7,9,16H,6,8H2,(H,22,23).
What are the key properties of 5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 361.83 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 174572280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).