2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide

C51H44F3N5O5S — CID 158994714

IUPAC2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2ccccc2)c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C26H22F3N3O3S.C25H22N2O2/c27-26(28,29)36(34,35)31-25(33)22-14-21(19-7-8-19)15-30-23(22)13-18-6-9-24-20(12-18)10-11-32(24)16-17-4-2-1-3-5-17;28-25(29)22-14-21(19-7-8-19)15-26-23(22)13-18-6-9-24-20(12-18)10-11-27(24)16-17-4-2-1-3-5-17/h1-6,9-12,14-15,19H,7-8,13,16H2,(H,31,33);1-6,9-12,14-15,19H,7-8,13,16H2,(H,28,29)
InChIKeyJQPAUBGXTTZKGH-UHFFFAOYSA-N
MW896.00 g/mol
LogP10.38
Rot. Bonds13

About 2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide

2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide (PubChem CID 158994714) has the molecular formula C51H44F3N5O5S and a molecular weight of 896.00 g/mol. Its IUPAC name is 2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide
PubChem CID158994714
Molecular FormulaC51H44F3N5O5S
Molecular Weight896.00 g/mol
Exact Mass895.30
IUPAC Name2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2ccccc2)c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C26H22F3N3O3S.C25H22N2O2/c27-26(28,29)36(34,35)31-25(33)22-14-21(19-7-8-19)15-30-23(22)13-18-6-9-24-20(12-18)10-11-32(24)16-17-4-2-1-3-5-17;28-25(29)22-14-21(19-7-8-19)15-26-23(22)13-18-6-9-24-20(12-18)10-11-27(24)16-17-4-2-1-3-5-17/h1-6,9-12,14-15,19H,7-8,13,16H2,(H,31,33);1-6,9-12,14-15,19H,7-8,13,16H2,(H,28,29)
InChIKeyJQPAUBGXTTZKGH-UHFFFAOYSA-N
XLogP10.38
TPSA136.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.00
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide (CID 158994714) is 2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide is O=C(NS(=O)(=O)C(F)(F)F)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2ccccc2)c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of 2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide?
The InChIKey is JQPAUBGXTTZKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S.C25H22N2O2/c27-26(28,29)36(34,35)31-25(33)22-14-21(19-7-8-19)15-30-23(22)13-18-6-9-24-20(12-18)10-11-32(24)16-17-4-2-1-3-5-17;28-25(29)22-14-21(19-7-8-19)15-26-23(22)13-18-6-9-24-20(12-18)10-11-27(24)16-17-4-2-1-3-5-17/h1-6,9-12,14-15,19H,7-8,13,16H2,(H,31,33);1-6,9-12,14-15,19H,7-8,13,16H2,(H,28,29).
What are the key properties of 2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide?
2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide has a molecular weight of 896.00 g/mol, XLogP of 10.38, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 158994714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).