N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide

C25H22F3N5O2 — CID 167075851

IUPACN-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESCN(CC(=O)N1CC(/C=N/c2ccccc2)CC1C#N)C(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H22F3N5O2/c1-32(24(35)22-10-17-7-8-18(25(26,27)28)11-21(17)31-22)15-23(34)33-14-16(9-20(33)12-29)13-30-19-5-3-2-4-6-19/h2-8,10-11,13,16,20,31H,9,14-15H2,1H3/b30-13+
InChIKeyAYUAQDNIEOHIRJ-VVEOGCPPSA-N
MW481.48 g/mol
LogP4.40
Rot. Bonds5

About N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide

N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 167075851) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID167075851
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC NameN-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESCN(CC(=O)N1CC(/C=N/c2ccccc2)CC1C#N)C(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H22F3N5O2/c1-32(24(35)22-10-17-7-8-18(25(26,27)28)11-21(17)31-22)15-23(34)33-14-16(9-20(33)12-29)13-30-19-5-3-2-4-6-19/h2-8,10-11,13,16,20,31H,9,14-15H2,1H3/b30-13+
InChIKeyAYUAQDNIEOHIRJ-VVEOGCPPSA-N
XLogP4.40
TPSA92.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide (CID 167075851) is N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide is CN(CC(=O)N1CC(/C=N/c2ccccc2)CC1C#N)C(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is AYUAQDNIEOHIRJ-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-32(24(35)22-10-17-7-8-18(25(26,27)28)11-21(17)31-22)15-23(34)33-14-16(9-20(33)12-29)13-30-19-5-3-2-4-6-19/h2-8,10-11,13,16,20,31H,9,14-15H2,1H3/b30-13+.
What are the key properties of N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide?
N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 481.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 167075851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).