(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate

C16H10ClFNO3- — CID 6985258

IUPAC(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate
SMILESO=C([O-])c1cccc2c1C(=O)[C@H](Cc1c(F)cccc1Cl)N2
InChIInChI=1S/C16H11ClFNO3/c17-10-4-2-5-11(18)9(10)7-13-15(20)14-8(16(21)22)3-1-6-12(14)19-13/h1-6,13,19H,7H2,(H,21,22)/p-1/t13-/m0/s1
InChIKeyWAMRCNDWRQOHIK-ZDUSSCGKSA-M
MW318.71 g/mol
LogP2.06
Rot. Bonds3

About (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate

(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate (PubChem CID 6985258) has the molecular formula C16H10ClFNO3- and a molecular weight of 318.71 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate
PubChem CID6985258
Molecular FormulaC16H10ClFNO3-
Molecular Weight318.71 g/mol
Exact Mass318.03
IUPAC Name(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate
SMILESO=C([O-])c1cccc2c1C(=O)[C@H](Cc1c(F)cccc1Cl)N2
InChIInChI=1S/C16H11ClFNO3/c17-10-4-2-5-11(18)9(10)7-13-15(20)14-8(16(21)22)3-1-6-12(14)19-13/h1-6,13,19H,7H2,(H,21,22)/p-1/t13-/m0/s1
InChIKeyWAMRCNDWRQOHIK-ZDUSSCGKSA-M
XLogP2.06
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate (CID 6985258) is (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate is O=C([O-])c1cccc2c1C(=O)[C@H](Cc1c(F)cccc1Cl)N2.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate?
The InChIKey is WAMRCNDWRQOHIK-ZDUSSCGKSA-M. The full InChI is InChI=1S/C16H11ClFNO3/c17-10-4-2-5-11(18)9(10)7-13-15(20)14-8(16(21)22)3-1-6-12(14)19-13/h1-6,13,19H,7H2,(H,21,22)/p-1/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate?
(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate has a molecular weight of 318.71 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate is sourced from PubChem (CID 6985258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).