6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid

C23H17FN2O3 — CID 58305331

IUPAC6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2C(=O)[C@@]3(C[C@H]3c3ccc(F)cc3)c3ccccc32)n1
InChIInChI=1S/C23H17FN2O3/c24-15-10-8-14(9-11-15)18-12-23(18)17-5-1-2-7-20(17)26(22(23)29)13-16-4-3-6-19(25-16)21(27)28/h1-11,18H,12-13H2,(H,27,28)/t18-,23-/m0/s1
InChIKeyFGIBQDRKXAGWNT-MBSDFSHPSA-N
MW388.40 g/mol
LogP3.89
Rot. Bonds4

About 6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid

6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 58305331) has the molecular formula C23H17FN2O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid
PubChem CID58305331
Molecular FormulaC23H17FN2O3
Molecular Weight388.40 g/mol
Exact Mass388.12
IUPAC Name6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2C(=O)[C@@]3(C[C@H]3c3ccc(F)cc3)c3ccccc32)n1
InChIInChI=1S/C23H17FN2O3/c24-15-10-8-14(9-11-15)18-12-23(18)17-5-1-2-7-20(17)26(22(23)29)13-16-4-3-6-19(25-16)21(27)28/h1-11,18H,12-13H2,(H,27,28)/t18-,23-/m0/s1
InChIKeyFGIBQDRKXAGWNT-MBSDFSHPSA-N
XLogP3.89
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid (CID 58305331) is 6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2C(=O)[C@@]3(C[C@H]3c3ccc(F)cc3)c3ccccc32)n1.
What is the InChIKey of 6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is FGIBQDRKXAGWNT-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H17FN2O3/c24-15-10-8-14(9-11-15)18-12-23(18)17-5-1-2-7-20(17)26(22(23)29)13-16-4-3-6-19(25-16)21(27)28/h1-11,18H,12-13H2,(H,27,28)/t18-,23-/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid?
6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58305331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).