1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one

C26H30ClN3O — CID 176997439

IUPAC1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(Nc2ccc3c(c2)N(C)CC3(C)C)(c2cccc(Cl)c2C)C1
InChIInChI=1S/C26H30ClN3O/c1-6-8-24(31)30-14-13-26(17-30,20-9-7-10-22(27)18(20)2)28-19-11-12-21-23(15-19)29(5)16-25(21,3)4/h7,9-12,15,28H,13-14,16-17H2,1-5H3
InChIKeyVEYJBOKSBUYSIR-UHFFFAOYSA-N
MW436.00 g/mol
LogP4.94
Rot. Bonds3

About 1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one

1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 176997439) has the molecular formula C26H30ClN3O and a molecular weight of 436.00 g/mol. Its IUPAC name is 1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID176997439
Molecular FormulaC26H30ClN3O
Molecular Weight436.00 g/mol
Exact Mass435.21
IUPAC Name1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(Nc2ccc3c(c2)N(C)CC3(C)C)(c2cccc(Cl)c2C)C1
InChIInChI=1S/C26H30ClN3O/c1-6-8-24(31)30-14-13-26(17-30,20-9-7-10-22(27)18(20)2)28-19-11-12-21-23(15-19)29(5)16-25(21,3)4/h7,9-12,15,28H,13-14,16-17H2,1-5H3
InChIKeyVEYJBOKSBUYSIR-UHFFFAOYSA-N
XLogP4.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
CID 176996941
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
7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-methyl-3,4-dihydroquinolin-2-one
CID 177346615
[6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane
CID 177346185
4-(3-chloro-2-methylphenyl)-1-methylpiperidin-4-ol
CID 83824769
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
CID 143083725
CID 143083725
tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 177346238
3-(4-tert-butylphenyl)-N-(1,3,3-trimethyl-2H-indol-6-yl)prop-2-enamide
CID 68873887
N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine
CID 177346190
6-[[1-(3-chloro-2-methylphenyl)cyclobutyl]amino]-8-fluoro-3-methylquinazolin-4-one
CID 177346602

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 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) is 1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(Nc2ccc3c(c2)N(C)CC3(C)C)(c2cccc(Cl)c2C)C1.
What is the InChIKey of 1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is VEYJBOKSBUYSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O/c1-6-8-24(31)30-14-13-26(17-30,20-9-7-10-22(27)18(20)2)28-19-11-12-21-23(15-19)29(5)16-25(21,3)4/h7,9-12,15,28H,13-14,16-17H2,1-5H3.
What are the key properties of 1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one?
1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 436.00 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 176997439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).