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

C26H22F2N2O2 — CID 158695048

IUPACmethyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1c(F)cc2c(ccn2Cc2ccccc2)c1F
InChIInChI=1S/C26H22F2N2O2/c1-32-26(31)21-11-18(17-7-8-17)14-29-23(21)12-20-22(27)13-24-19(25(20)28)9-10-30(24)15-16-5-3-2-4-6-16/h2-6,9-11,13-14,17H,7-8,12,15H2,1H3
InChIKeyYOWJVHSZYGPONR-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.62
Rot. Bonds6

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

methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 158695048) has the molecular formula C26H22F2N2O2 and a molecular weight of 432.47 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
PubChem CID158695048
Molecular FormulaC26H22F2N2O2
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Namemethyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1c(F)cc2c(ccn2Cc2ccccc2)c1F
InChIInChI=1S/C26H22F2N2O2/c1-32-26(31)21-11-18(17-7-8-17)14-29-23(21)12-20-22(27)13-24-19(25(20)28)9-10-30(24)15-16-5-3-2-4-6-16/h2-6,9-11,13-14,17H,7-8,12,15H2,1H3
InChIKeyYOWJVHSZYGPONR-UHFFFAOYSA-N
XLogP5.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 159890108
methyl 5-cyclopropyl-2-[[1-(3-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 159954471
methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate
CID 138501224
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate
CID 158011491
methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-methylindol-5-yl)methyl]pyridine-3-carboxylate
CID 157054014
methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148356
methyl 5-cyclopropyl-2-[[1-(2-methylpropyl)indazol-5-yl]methyl]pyridine-3-carboxylate
CID 159559582
3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 161330921
5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
CID 161341013
methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)amino]pyridine-3-carboxylate
CID 90152741
methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate
CID 82956923
methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148340

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (CID 158695048) is methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Cc1c(F)cc2c(ccn2Cc2ccccc2)c1F.
What is the InChIKey of methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is YOWJVHSZYGPONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O2/c1-32-26(31)21-11-18(17-7-8-17)14-29-23(21)12-20-22(27)13-24-19(25(20)28)9-10-30(24)15-16-5-3-2-4-6-16/h2-6,9-11,13-14,17H,7-8,12,15H2,1H3.
What are the key properties of methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 158695048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).