6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one

C26H28ClN3O2 — CID 176996941

IUPAC6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
SMILESCC#CC(=O)N1CCC(Nc2ccc3c(c2)N(C)C(=O)C3(C)C)(c2cccc(Cl)c2C)C1
InChIInChI=1S/C26H28ClN3O2/c1-6-8-23(31)30-14-13-26(16-30,19-9-7-10-21(27)17(19)2)28-18-11-12-20-22(15-18)29(5)24(32)25(20,3)4/h7,9-12,15,28H,13-14,16H2,1-5H3
InChIKeyDSGVQSZIUABNJT-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.47
Rot. Bonds3

About 6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one

6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one (PubChem CID 176996941) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one.

Molecular Properties

Compound Name6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
PubChem CID176996941
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
SMILESCC#CC(=O)N1CCC(Nc2ccc3c(c2)N(C)C(=O)C3(C)C)(c2cccc(Cl)c2C)C1
InChIInChI=1S/C26H28ClN3O2/c1-6-8-23(31)30-14-13-26(16-30,19-9-7-10-21(27)17(19)2)28-18-11-12-20-22(15-18)29(5)24(32)25(20,3)4/h7,9-12,15,28H,13-14,16H2,1-5H3
InChIKeyDSGVQSZIUABNJT-UHFFFAOYSA-N
XLogP4.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one 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

1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one
CID 176997439
6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
CID 176997319
6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one
CID 176997301
3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene
CID 176997147
7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-methyl-3,4-dihydroquinolin-2-one
CID 177346615
1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one
CID 176997011
[6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane
CID 177346185
tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 177346238
6-[[1-(3-chloro-2-methylphenyl)cyclobutyl]amino]-8-fluoro-3-methylquinazolin-4-one
CID 177346602
6-(2,3-dihydroxypropylamino)-1,3,3-trimethylindol-2-one
CID 168595777
1,3-dimethyl-8-(3-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27377653
7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one
CID 177346424

Frequently Asked Questions

What is the IUPAC name of 6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one?
The IUPAC name of 6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one (CID 176996941) is 6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one.
What is the SMILES notation for 6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one?
The canonical SMILES for 6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one is CC#CC(=O)N1CCC(Nc2ccc3c(c2)N(C)C(=O)C3(C)C)(c2cccc(Cl)c2C)C1.
What is the InChIKey of 6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one?
The InChIKey is DSGVQSZIUABNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-6-8-23(31)30-14-13-26(16-30,19-9-7-10-21(27)17(19)2)28-18-11-12-20-22(15-18)29(5)24(32)25(20,3)4/h7,9-12,15,28H,13-14,16H2,1-5H3.
What are the key properties of 6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one?
6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one has a molecular weight of 449.98 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one is sourced from PubChem (CID 176996941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).