1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one

C18H23N3O2 — CID 176997011

IUPAC1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one
SMILESC=CC(=O)N1CCC(Nc2ccc3c(c2)N(C)C(=O)C3(C)C)C1
InChIInChI=1S/C18H23N3O2/c1-5-16(22)21-9-8-13(11-21)19-12-6-7-14-15(10-12)20(4)17(23)18(14,2)3/h5-7,10,13,19H,1,8-9,11H2,2-4H3
InChIKeyWHMXMJFQRSWLKL-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.14
Rot. Bonds3

About 1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one

1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one (PubChem CID 176997011) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one.

Molecular Properties

Compound Name1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one
PubChem CID176997011
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one
SMILESC=CC(=O)N1CCC(Nc2ccc3c(c2)N(C)C(=O)C3(C)C)C1
InChIInChI=1S/C18H23N3O2/c1-5-16(22)21-9-8-13(11-21)19-12-6-7-14-15(10-12)20(4)17(23)18(14,2)3/h5-7,10,13,19H,1,8-9,11H2,2-4H3
InChIKeyWHMXMJFQRSWLKL-UHFFFAOYSA-N
XLogP2.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.14
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-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
CID 176997319
1-acetyl-N-(1,3,3-trimethyl-2-oxoindol-5-yl)piperidine-4-carboxamide
CID 110742190
N-[[(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-6'-yl)amino]methyl]prop-2-enamide
CID 176996795
[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamic acid
CID 155344249
(3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid
CID 66738310
6-(2,3-dihydroxypropylamino)-1,3,3-trimethylindol-2-one
CID 168595777
3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one
CID 176996988
N-[2-[3,3-dimethyl-2-oxo-6-(piperidin-3-ylamino)indol-1-yl]ethyl]-2,2-difluoroacetamide
CID 143821319
ethane;N-(1-prop-2-enoylpyrrolidin-3-yl)propanamide
CID 176702681
2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene
CID 176997283
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide
CID 159384220

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one?
The IUPAC name of 1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one (CID 176997011) is 1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one.
What is the SMILES notation for 1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one?
The canonical SMILES for 1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one is C=CC(=O)N1CCC(Nc2ccc3c(c2)N(C)C(=O)C3(C)C)C1.
What is the InChIKey of 1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one?
The InChIKey is WHMXMJFQRSWLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-5-16(22)21-9-8-13(11-21)19-12-6-7-14-15(10-12)20(4)17(23)18(14,2)3/h5-7,10,13,19H,1,8-9,11H2,2-4H3.
What are the key properties of 1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one?
1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one has a molecular weight of 313.40 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one is sourced from PubChem (CID 176997011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).