methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate

C27H29N5O4 — CID 123577417

IUPACmethyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1Cc1ccc2c(c1)C(C)(C)CN2C(=O)C1CC(=O)N(c2cccc(N)c2)C1
InChIInChI=1S/C27H29N5O4/c1-27(2)15-32(25(34)18-10-24(33)31(14-18)20-6-4-5-19(28)11-20)22-8-7-17(9-21(22)27)13-30-16-29-12-23(30)26(35)36-3/h4-9,11-12,16,18H,10,13-15,28H2,1-3H3
InChIKeyKOTPCAWTNVEWGF-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.98
Rot. Bonds5

About methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate

methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate (PubChem CID 123577417) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate
PubChem CID123577417
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Namemethyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1Cc1ccc2c(c1)C(C)(C)CN2C(=O)C1CC(=O)N(c2cccc(N)c2)C1
InChIInChI=1S/C27H29N5O4/c1-27(2)15-32(25(34)18-10-24(33)31(14-18)20-6-4-5-19(28)11-20)22-8-7-17(9-21(22)27)13-30-16-29-12-23(30)26(35)36-3/h4-9,11-12,16,18H,10,13-15,28H2,1-3H3
InChIKeyKOTPCAWTNVEWGF-UHFFFAOYSA-N
XLogP2.98
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123411124
1-(3-chlorophenyl)-4-[5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123647441
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)-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-(pyridin-3-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619833
(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-[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-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124524
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-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one
CID 123969055
1-(3-aminophenyl)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one
CID 123603655

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate (CID 123577417) is methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate is COC(=O)c1cncn1Cc1ccc2c(c1)C(C)(C)CN2C(=O)C1CC(=O)N(c2cccc(N)c2)C1.
What is the InChIKey of methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate?
The InChIKey is KOTPCAWTNVEWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-27(2)15-32(25(34)18-10-24(33)31(14-18)20-6-4-5-19(28)11-20)22-8-7-17(9-21(22)27)13-30-16-29-12-23(30)26(35)36-3/h4-9,11-12,16,18H,10,13-15,28H2,1-3H3.
What are the key properties of methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate?
methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 123577417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).