2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate

C36H44BrN4O5+ — CID 158653023

IUPAC2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c2ccccc12.CC(Br)C(=O)N1C[CH+]CC1.COC(=O)c1c(C)n(C(C)C(=O)N2CCCC2)c2ccccc12
InChIInChI=1S/C18H22N2O3.C11H11NO.C7H11BrNO/c1-12-16(18(22)23-3)14-8-4-5-9-15(14)20(12)13(2)17(21)19-10-6-7-11-19;1-7-11(8(2)13)9-5-3-4-6-10(9)12-7;1-6(8)7(10)9-4-2-3-5-9/h4-5,8-9,13H,6-7,10-11H2,1-3H3;3-6,12H,1-2H3;2,6H,3-5H2,1H3/q;;+1
InChIKeyIBUAJXYQNFNTCP-UHFFFAOYSA-N
MW692.68 g/mol
LogP6.81
Rot. Bonds5

About 2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate

2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate (PubChem CID 158653023) has the molecular formula C36H44BrN4O5+ and a molecular weight of 692.68 g/mol. Its IUPAC name is 2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate.

Molecular Properties

Compound Name2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate
PubChem CID158653023
Molecular FormulaC36H44BrN4O5+
Molecular Weight692.68 g/mol
Exact Mass691.25
IUPAC Name2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c2ccccc12.CC(Br)C(=O)N1C[CH+]CC1.COC(=O)c1c(C)n(C(C)C(=O)N2CCCC2)c2ccccc12
InChIInChI=1S/C18H22N2O3.C11H11NO.C7H11BrNO/c1-12-16(18(22)23-3)14-8-4-5-9-15(14)20(12)13(2)17(21)19-10-6-7-11-19;1-7-11(8(2)13)9-5-3-4-6-10(9)12-7;1-6(8)7(10)9-4-2-3-5-9/h4-5,8-9,13H,6-7,10-11H2,1-3H3;3-6,12H,1-2H3;2,6H,3-5H2,1H3/q;;+1
InChIKeyIBUAJXYQNFNTCP-UHFFFAOYSA-N
XLogP6.81
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.68
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate
CID 101493337
benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate
CID 10274503
tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67755609
tert-butyl 5-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67755614
tert-butyl 1-[(2R)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67755617
Methyl 2-methyl-1-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-indole-3-carboxylate
CID 117778625
benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene
CID 143838719
1-benzyl-2,3-dimethylindole;bromomethylbenzene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
CID 157057665
dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate
CID 157150375
1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
CID 157351394
2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
CID 157370100
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid
CID 158334845

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate?
The IUPAC name of 2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate (CID 158653023) is 2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate.
What is the SMILES notation for 2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate?
The canonical SMILES for 2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate is CC(=O)c1c(C)[nH]c2ccccc12.CC(Br)C(=O)N1C[CH+]CC1.COC(=O)c1c(C)n(C(C)C(=O)N2CCCC2)c2ccccc12.
What is the InChIKey of 2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate?
The InChIKey is IBUAJXYQNFNTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3.C11H11NO.C7H11BrNO/c1-12-16(18(22)23-3)14-8-4-5-9-15(14)20(12)13(2)17(21)19-10-6-7-11-19;1-7-11(8(2)13)9-5-3-4-6-10(9)12-7;1-6(8)7(10)9-4-2-3-5-9/h4-5,8-9,13H,6-7,10-11H2,1-3H3;3-6,12H,1-2H3;2,6H,3-5H2,1H3/q;;+1.
What are the key properties of 2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate?
2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate has a molecular weight of 692.68 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate is sourced from PubChem (CID 158653023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).