6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one

C25H28ClN3O2 — CID 176997319

IUPAC6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
SMILESC=CC(=O)N1CCC(Nc2ccc3c(c2)N(C)C(=O)C3(C)C)(c2cccc(Cl)c2C)C1
InChIInChI=1S/C25H28ClN3O2/c1-6-22(30)29-13-12-25(15-29,18-8-7-9-20(26)16(18)2)27-17-10-11-19-21(14-17)28(5)23(31)24(19,3)4/h6-11,14,27H,1,12-13,15H2,2-5H3
InChIKeyURWBCQHCJTYHQA-UHFFFAOYSA-N
MW437.97 g/mol
LogP4.63
Rot. Bonds4

About 6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one

6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one (PubChem CID 176997319) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one.

Molecular Properties

Compound Name6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
PubChem CID176997319
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
SMILESC=CC(=O)N1CCC(Nc2ccc3c(c2)N(C)C(=O)C3(C)C)(c2cccc(Cl)c2C)C1
InChIInChI=1S/C25H28ClN3O2/c1-6-22(30)29-13-12-25(15-29,18-8-7-9-20(26)16(18)2)27-17-10-11-19-21(14-17)28(5)23(31)24(19,3)4/h6-11,14,27H,1,12-13,15H2,2-5H3
InChIKeyURWBCQHCJTYHQA-UHFFFAOYSA-N
XLogP4.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
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-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one
CID 176997301
1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one
CID 176997011
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
[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
N-[[(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-6'-yl)amino]methyl]prop-2-enamide
CID 176996795
N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide
CID 176996835
1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568432
N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166411849

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one?
The IUPAC name of 6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one (CID 176997319) is 6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one.
What is the SMILES notation for 6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one?
The canonical SMILES for 6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one is C=CC(=O)N1CCC(Nc2ccc3c(c2)N(C)C(=O)C3(C)C)(c2cccc(Cl)c2C)C1.
What is the InChIKey of 6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one?
The InChIKey is URWBCQHCJTYHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-6-22(30)29-13-12-25(15-29,18-8-7-9-20(26)16(18)2)27-17-10-11-19-21(14-17)28(5)23(31)24(19,3)4/h6-11,14,27H,1,12-13,15H2,2-5H3.
What are the key properties of 6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one?
6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one has a molecular weight of 437.97 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one is sourced from PubChem (CID 176997319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).