1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid

C16H13ClFNO2 — CID 171787789

IUPAC1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid
SMILESO=C(O)c1c(F)c(Cl)cc2c1CCN2Cc1ccccc1
InChIInChI=1S/C16H13ClFNO2/c17-12-8-13-11(14(15(12)18)16(20)21)6-7-19(13)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,20,21)
InChIKeyJNODBJCOTBZURG-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.74
Rot. Bonds3

About 1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid

1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid (PubChem CID 171787789) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid
PubChem CID171787789
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid
SMILESO=C(O)c1c(F)c(Cl)cc2c1CCN2Cc1ccccc1
InChIInChI=1S/C16H13ClFNO2/c17-12-8-13-11(14(15(12)18)16(20)21)6-7-19(13)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,20,21)
InChIKeyJNODBJCOTBZURG-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzyl-2,3-dihydroindol-5-yl)-2-hydroxyethanone
CID 58460267
4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid
CID 167188994
2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one
CID 166818167
1-benzyl-5-chloro-2,3-dihydroindole
CID 12733465
2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate
CID 156703137
N-(1-benzyl-6-bromo-2,3-dihydroindol-4-yl)methanesulfonamide
CID 126600954
1-benzyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117006991
7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
CID 143047326
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid
CID 174394059
7-chloro-6-fluoro-1,4-dimethyl-2,3-dihydroquinoxaline-5-carboxylic acid
CID 171788045
(4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol
CID 177336609

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid?
The IUPAC name of 1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid (CID 171787789) is 1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid is O=C(O)c1c(F)c(Cl)cc2c1CCN2Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid?
The InChIKey is JNODBJCOTBZURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c17-12-8-13-11(14(15(12)18)16(20)21)6-7-19(13)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,20,21).
What are the key properties of 1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid?
1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid has a molecular weight of 305.74 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid is sourced from PubChem (CID 171787789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).