6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

C31H27F3N2O3 — CID 149072038

IUPAC6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(-c4ccnc(C(F)F)c4)cc3)c12
InChIInChI=1S/C31H27F3N2O3/c32-25-6-5-24(27(37)11-19-13-31(14-19)15-22(16-31)30(38)39)28-23(25)8-10-36(28)17-18-1-3-20(4-2-18)21-7-9-35-26(12-21)29(33)34/h1-10,12,19,22,29H,11,13-17H2,(H,38,39)
InChIKeyQOEHOUQTKJGFOD-UHFFFAOYSA-N
MW532.56 g/mol
LogP7.29
Rot. Bonds8

About 6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 149072038) has the molecular formula C31H27F3N2O3 and a molecular weight of 532.56 g/mol. Its IUPAC name is 6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID149072038
Molecular FormulaC31H27F3N2O3
Molecular Weight532.56 g/mol
Exact Mass532.20
IUPAC Name6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(-c4ccnc(C(F)F)c4)cc3)c12
InChIInChI=1S/C31H27F3N2O3/c32-25-6-5-24(27(37)11-19-13-31(14-19)15-22(16-31)30(38)39)28-23(25)8-10-36(28)17-18-1-3-20(4-2-18)21-7-9-35-26(12-21)29(33)34/h1-10,12,19,22,29H,11,13-17H2,(H,38,39)
InChIKeyQOEHOUQTKJGFOD-UHFFFAOYSA-N
XLogP7.29
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (CID 149072038) is 6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(-c4ccnc(C(F)F)c4)cc3)c12.
What is the InChIKey of 6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is QOEHOUQTKJGFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O3/c32-25-6-5-24(27(37)11-19-13-31(14-19)15-22(16-31)30(38)39)28-23(25)8-10-36(28)17-18-1-3-20(4-2-18)21-7-9-35-26(12-21)29(33)34/h1-10,12,19,22,29H,11,13-17H2,(H,38,39).
What are the key properties of 6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 532.56 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 149072038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).