1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one

C26H27N5O2 — CID 123969055

IUPAC1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one
SMILESCC1CN(C(=O)C2CC(=O)N(c3cccc(N)c3)C2)c2ccc(CCc3cncnc3)cc21
InChIInChI=1S/C26H27N5O2/c1-17-14-31(24-8-7-18(9-23(17)24)5-6-19-12-28-16-29-13-19)26(33)20-10-25(32)30(15-20)22-4-2-3-21(27)11-22/h2-4,7-9,11-13,16-17,20H,5-6,10,14-15,27H2,1H3
InChIKeyAEUBKXYFQRVIEJ-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.35
Rot. Bonds5

About 1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one

1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one (PubChem CID 123969055) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one
PubChem CID123969055
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one
SMILESCC1CN(C(=O)C2CC(=O)N(c3cccc(N)c3)C2)c2ccc(CCc3cncnc3)cc21
InChIInChI=1S/C26H27N5O2/c1-17-14-31(24-8-7-18(9-23(17)24)5-6-19-12-28-16-29-13-19)26(33)20-10-25(32)30(15-20)22-4-2-3-21(27)11-22/h2-4,7-9,11-13,16-17,20H,5-6,10,14-15,27H2,1H3
InChIKeyAEUBKXYFQRVIEJ-UHFFFAOYSA-N
XLogP3.35
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-4-[3-methyl-5-[(2-methylimidazol-1-yl)methyl]-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one
CID 123981167
1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123411124
1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123777089
(3R)-1-(3-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076150
1-(3-aminophenyl)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one
CID 123603655
methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate
CID 123577417
3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 118410442
3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile
CID 90124525
3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619843
(4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 144619835
3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124477
1-(3-aminophenyl)-4-chloropyrrolidin-2-one
CID 168689822

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one (CID 123969055) is 1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one is CC1CN(C(=O)C2CC(=O)N(c3cccc(N)c3)C2)c2ccc(CCc3cncnc3)cc21.
What is the InChIKey of 1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one?
The InChIKey is AEUBKXYFQRVIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-17-14-31(24-8-7-18(9-23(17)24)5-6-19-12-28-16-29-13-19)26(33)20-10-25(32)30(15-20)22-4-2-3-21(27)11-22/h2-4,7-9,11-13,16-17,20H,5-6,10,14-15,27H2,1H3.
What are the key properties of 1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one?
1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one has a molecular weight of 441.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 123969055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).