N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide

C29H30N6O2 — CID 170021587

IUPACN-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2ncnn2C)C2c3ccccc3CC23CC3)cc1
InChIInChI=1S/C29H30N6O2/c1-17-15-30-18(2)23(17)19-8-10-21(11-9-19)33-27(36)25(34-28(37)26-31-16-32-35(26)3)24-22-7-5-4-6-20(22)14-29(24)12-13-29/h4-11,16,24-25H,12-15H2,1-3H3,(H,33,36)(H,34,37)/t24?,25-/m0/s1
InChIKeyFNIUKRJUADVISJ-BBMPLOMVSA-N
MW494.60 g/mol
LogP3.92
Rot. Bonds6

About N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide

N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 170021587) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID170021587
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC NameN-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2ncnn2C)C2c3ccccc3CC23CC3)cc1
InChIInChI=1S/C29H30N6O2/c1-17-15-30-18(2)23(17)19-8-10-21(11-9-19)33-27(36)25(34-28(37)26-31-16-32-35(26)3)24-22-7-5-4-6-20(22)14-29(24)12-13-29/h4-11,16,24-25H,12-15H2,1-3H3,(H,33,36)(H,34,37)/t24?,25-/m0/s1
InChIKeyFNIUKRJUADVISJ-BBMPLOMVSA-N
XLogP3.92
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-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 N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 170021587) is N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide is CC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2ncnn2C)C2c3ccccc3CC23CC3)cc1.
What is the InChIKey of N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is FNIUKRJUADVISJ-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-17-15-30-18(2)23(17)19-8-10-21(11-9-19)33-27(36)25(34-28(37)26-31-16-32-35(26)3)24-22-7-5-4-6-20(22)14-29(24)12-13-29/h4-11,16,24-25H,12-15H2,1-3H3,(H,33,36)(H,34,37)/t24?,25-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 170021587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).