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

C29H31N3O2 — CID 123411124

IUPAC1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
SMILESCC1(C)CN(C(=O)C2CC(=O)N(c3cccc(N)c3)C2)c2ccc(CCc3ccccc3)cc21
InChIInChI=1S/C29H31N3O2/c1-29(2)19-32(26-14-13-21(15-25(26)29)12-11-20-7-4-3-5-8-20)28(34)22-16-27(33)31(18-22)24-10-6-9-23(30)17-24/h3-10,13-15,17,22H,11-12,16,18-19,30H2,1-2H3
InChIKeyYRVACINTTWNXEY-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.73
Rot. Bonds5

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

1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one (PubChem CID 123411124) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
PubChem CID123411124
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
SMILESCC1(C)CN(C(=O)C2CC(=O)N(c3cccc(N)c3)C2)c2ccc(CCc3ccccc3)cc21
InChIInChI=1S/C29H31N3O2/c1-29(2)19-32(26-14-13-21(15-25(26)29)12-11-20-7-4-3-5-8-20)28(34)22-16-27(33)31(18-22)24-10-6-9-23(30)17-24/h3-10,13-15,17,22H,11-12,16,18-19,30H2,1-2H3
InChIKeyYRVACINTTWNXEY-UHFFFAOYSA-N
XLogP4.73
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123777089
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-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619843
3-[4-[3,3-dimethyl-5-(pyridin-3-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619833
1-(3-chlorophenyl)-4-[5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123647441
[1-(3-aminophenyl)-5-hydroxypyrrolidin-3-yl]-[3,3-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2H-indol-1-yl]methanone
CID 123334313
3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124524
(4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 144619835
1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one
CID 123969055
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-[4-(5-bromo-6-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 74222177

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one (CID 123411124) is 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one is CC1(C)CN(C(=O)C2CC(=O)N(c3cccc(N)c3)C2)c2ccc(CCc3ccccc3)cc21.
What is the InChIKey of 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one?
The InChIKey is YRVACINTTWNXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-29(2)19-32(26-14-13-21(15-25(26)29)12-11-20-7-4-3-5-8-20)28(34)22-16-27(33)31(18-22)24-10-6-9-23(30)17-24/h3-10,13-15,17,22H,11-12,16,18-19,30H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one?
1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 123411124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).