4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one

C29H38N4O2 — CID 144782957

IUPAC4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one
SMILESCCC(=O)C(C)C.CCCC(CCC)c1cn(C)c2ccc(NC(=O)c3cc(C#N)ccn3)cc12
InChIInChI=1S/C23H26N4O.C6H12O/c1-4-6-17(7-5-2)20-15-27(3)22-9-8-18(13-19(20)22)26-23(28)21-12-16(14-24)10-11-25-21;1-4-6(7)5(2)3/h8-13,15,17H,4-7H2,1-3H3,(H,26,28);5H,4H2,1-3H3
InChIKeyZZFQJTRLATYECE-UHFFFAOYSA-N
MW474.65 g/mol
LogP7.00
Rot. Bonds9

About 4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one

4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one (PubChem CID 144782957) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one.

Molecular Properties

Compound Name4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one
PubChem CID144782957
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one
SMILESCCC(=O)C(C)C.CCCC(CCC)c1cn(C)c2ccc(NC(=O)c3cc(C#N)ccn3)cc12
InChIInChI=1S/C23H26N4O.C6H12O/c1-4-6-17(7-5-2)20-15-27(3)22-9-8-18(13-19(20)22)26-23(28)21-12-16(14-24)10-11-25-21;1-4-6(7)5(2)3/h8-13,15,17H,4-7H2,1-3H3,(H,26,28);5H,4H2,1-3H3
InChIKeyZZFQJTRLATYECE-UHFFFAOYSA-N
XLogP7.00
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one?
The IUPAC name of 4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one (CID 144782957) is 4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one.
What is the SMILES notation for 4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one?
The canonical SMILES for 4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one is CCC(=O)C(C)C.CCCC(CCC)c1cn(C)c2ccc(NC(=O)c3cc(C#N)ccn3)cc12.
What is the InChIKey of 4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one?
The InChIKey is ZZFQJTRLATYECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.C6H12O/c1-4-6-17(7-5-2)20-15-27(3)22-9-8-18(13-19(20)22)26-23(28)21-12-16(14-24)10-11-25-21;1-4-6(7)5(2)3/h8-13,15,17H,4-7H2,1-3H3,(H,26,28);5H,4H2,1-3H3.
What are the key properties of 4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one?
4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one has a molecular weight of 474.65 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one is sourced from PubChem (CID 144782957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).