[5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone

C37H31N5O2 — CID 171684278

IUPAC[5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone
SMILESCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)CC1)CN2C(=O)c1cncn1-c1ccncc1
InChIInChI=1S/C37H31N5O2/c1-27-7-14-33-32(23-27)37(25-41(33)36(44)34-24-39-26-42(34)31-15-19-38-20-16-31)17-21-40(22-18-37)35(43)30-12-10-29(11-13-30)9-8-28-5-3-2-4-6-28/h2-7,10-16,19-20,23-24,26H,17-18,21-22,25H2,1H3
InChIKeyOWGWWGAIJBNZFG-UHFFFAOYSA-N
MW577.69 g/mol
LogP5.81
Rot. Bonds3

About [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone

[5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone (PubChem CID 171684278) has the molecular formula C37H31N5O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone.

Molecular Properties

Compound Name[5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone
PubChem CID171684278
Molecular FormulaC37H31N5O2
Molecular Weight577.69 g/mol
Exact Mass577.25
IUPAC Name[5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone
SMILESCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)CC1)CN2C(=O)c1cncn1-c1ccncc1
InChIInChI=1S/C37H31N5O2/c1-27-7-14-33-32(23-27)37(25-41(33)36(44)34-24-39-26-42(34)31-15-19-38-20-16-31)17-21-40(22-18-37)35(43)30-12-10-29(11-13-30)9-8-28-5-3-2-4-6-28/h2-7,10-16,19-20,23-24,26H,17-18,21-22,25H2,1H3
InChIKeyOWGWWGAIJBNZFG-UHFFFAOYSA-N
XLogP5.81
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38027713
[5-methyl-1'-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-phenoxyphenyl)methanone
CID 171684023
(3S)-3-methyl-1-(3-phenylimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695532
(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid
CID 155836861
azepan-1-yl-(3-phenylimidazol-4-yl)methanone
CID 60653934
(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
CID 171684810
3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile
CID 23990897
3-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide
CID 37294346
2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid
CID 143809231
(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742354
(1'-cyclopropyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-(3,5-dichlorophenyl)methanone
CID 23959121
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone?
The IUPAC name of [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone (CID 171684278) is [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone.
What is the SMILES notation for [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone?
The canonical SMILES for [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone is Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)CC1)CN2C(=O)c1cncn1-c1ccncc1.
What is the InChIKey of [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone?
The InChIKey is OWGWWGAIJBNZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5O2/c1-27-7-14-33-32(23-27)37(25-41(33)36(44)34-24-39-26-42(34)31-15-19-38-20-16-31)17-21-40(22-18-37)35(43)30-12-10-29(11-13-30)9-8-28-5-3-2-4-6-28/h2-7,10-16,19-20,23-24,26H,17-18,21-22,25H2,1H3.
What are the key properties of [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone?
[5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone has a molecular weight of 577.69 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone is sourced from PubChem (CID 171684278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).