2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid

C25H20F2N2O2 — CID 157290367

IUPAC2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Cc1c(F)cc2c(ccn2Cc2ccccc2)c1F
InChIInChI=1S/C25H20F2N2O2/c26-21-12-23-18(8-9-29(23)14-15-4-2-1-3-5-15)24(27)19(21)11-22-20(25(30)31)10-17(13-28-22)16-6-7-16/h1-5,8-10,12-13,16H,6-7,11,14H2,(H,30,31)
InChIKeyBASOPKFGXSGWDZ-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.53
Rot. Bonds6

About 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid

2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid (PubChem CID 157290367) has the molecular formula C25H20F2N2O2 and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid
PubChem CID157290367
Molecular FormulaC25H20F2N2O2
Molecular Weight418.44 g/mol
Exact Mass418.15
IUPAC Name2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Cc1c(F)cc2c(ccn2Cc2ccccc2)c1F
InChIInChI=1S/C25H20F2N2O2/c26-21-12-23-18(8-9-29(23)14-15-4-2-1-3-5-15)24(27)19(21)11-22-20(25(30)31)10-17(13-28-22)16-6-7-16/h1-5,8-10,12-13,16H,6-7,11,14H2,(H,30,31)
InChIKeyBASOPKFGXSGWDZ-UHFFFAOYSA-N
XLogP5.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid (CID 157290367) is 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid is O=C(O)c1cc(C2CC2)cnc1Cc1c(F)cc2c(ccn2Cc2ccccc2)c1F.
What is the InChIKey of 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid?
The InChIKey is BASOPKFGXSGWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O2/c26-21-12-23-18(8-9-29(23)14-15-4-2-1-3-5-15)24(27)19(21)11-22-20(25(30)31)10-17(13-28-22)16-6-7-16/h1-5,8-10,12-13,16H,6-7,11,14H2,(H,30,31).
What are the key properties of 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid?
2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid has a molecular weight of 418.44 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid is sourced from PubChem (CID 157290367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).