1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one

C27H28N4O2 — CID 123777089

IUPAC1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
SMILESCC1(C)CN(C(=O)C2CC(=O)N(c3cccc(N)c3)C2)c2ccc(Cc3ccncc3)cc21
InChIInChI=1S/C27H28N4O2/c1-27(2)17-31(24-7-6-19(13-23(24)27)12-18-8-10-29-11-9-18)26(33)20-14-25(32)30(16-20)22-5-3-4-21(28)15-22/h3-11,13,15,20H,12,14,16-17,28H2,1-2H3
InChIKeyHGBCBDCNFQZZHF-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.93
Rot. Bonds4

About 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one

1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one (PubChem CID 123777089) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
PubChem CID123777089
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
SMILESCC1(C)CN(C(=O)C2CC(=O)N(c3cccc(N)c3)C2)c2ccc(Cc3ccncc3)cc21
InChIInChI=1S/C27H28N4O2/c1-27(2)17-31(24-7-6-19(13-23(24)27)12-18-8-10-29-11-9-18)26(33)20-14-25(32)30(16-20)22-5-3-4-21(28)15-22/h3-11,13,15,20H,12,14,16-17,28H2,1-2H3
InChIKeyHGBCBDCNFQZZHF-UHFFFAOYSA-N
XLogP3.93
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123411124
3-[4-[3,3-dimethyl-5-(pyridin-3-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619833
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-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124524
1-(3-chlorophenyl)-4-[5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123647441
(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-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 118410442
3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619843
3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124383
3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile
CID 90124525
1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one
CID 123969055
[1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone
CID 123334313

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one (CID 123777089) is 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one is CC1(C)CN(C(=O)C2CC(=O)N(c3cccc(N)c3)C2)c2ccc(Cc3ccncc3)cc21.
What is the InChIKey of 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one?
The InChIKey is HGBCBDCNFQZZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-27(2)17-31(24-7-6-19(13-23(24)27)12-18-8-10-29-11-9-18)26(33)20-14-25(32)30(16-20)22-5-3-4-21(28)15-22/h3-11,13,15,20H,12,14,16-17,28H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one?
1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one has a molecular weight of 440.55 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 123777089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).