methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate

C23H22N2O4 — CID 55514251

IUPACmethyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)/C=C/c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C23H22N2O4/c1-29-23(28)18-7-10-20-17(15-18)12-14-25(20)22(27)11-6-16-4-8-19(9-5-16)24-13-2-3-21(24)26/h4-11,15H,2-3,12-14H2,1H3/b11-6+
InChIKeyDJMUYVJFYUWQNX-IZZDOVSWSA-N
MW390.44 g/mol
LogP3.20
Rot. Bonds4

About methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate

methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate (PubChem CID 55514251) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
PubChem CID55514251
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Namemethyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)/C=C/c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C23H22N2O4/c1-29-23(28)18-7-10-20-17(15-18)12-14-25(20)22(27)11-6-16-4-8-19(9-5-16)24-13-2-3-21(24)26/h4-11,15H,2-3,12-14H2,1H3/b11-6+
InChIKeyDJMUYVJFYUWQNX-IZZDOVSWSA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate with MolForge

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Related Compounds

1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one
CID 55491590
methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate
CID 52548836
methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
CID 17438984
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
methyl 4-[5-[(E)-2-phenylethenyl]-2,3-dihydroindol-1-yl]benzoate
CID 101353795
1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 24653461
1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 55500155
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate
CID 55670956
methyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoate
CID 8747295

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate (CID 55514251) is methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2C(=O)/C=C/c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate?
The InChIKey is DJMUYVJFYUWQNX-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-29-23(28)18-7-10-20-17(15-18)12-14-25(20)22(27)11-6-16-4-8-19(9-5-16)24-13-2-3-21(24)26/h4-11,15H,2-3,12-14H2,1H3/b11-6+.
What are the key properties of methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate?
methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55514251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).