(2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide

C25H26N3O5+ — CID 54463234

IUPAC(2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)c1cc2ccccc2[nH]1)C1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C25H25N3O5/c26-23(30)20-11-6-12-28(20,24(31)19-13-17-9-4-5-10-18(17)27-19)21-14-22(29)33-25(21)32-15-16-7-2-1-3-8-16/h1-5,7-10,13,20-21,25H,6,11-12,14-15H2,(H2-,26,27,30,31)/p+1/t20-,21?,25?,28?/m0/s1
InChIKeyPUZYCCVLJJOFEE-PZBLEYEESA-O
MW448.50 g/mol
LogP2.63
Rot. Bonds6

About (2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide

(2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 54463234) has the molecular formula C25H26N3O5+ and a molecular weight of 448.50 g/mol. Its IUPAC name is (2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide
PubChem CID54463234
Molecular FormulaC25H26N3O5+
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name(2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)c1cc2ccccc2[nH]1)C1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C25H25N3O5/c26-23(30)20-11-6-12-28(20,24(31)19-13-17-9-4-5-10-18(17)27-19)21-14-22(29)33-25(21)32-15-16-7-2-1-3-8-16/h1-5,7-10,13,20-21,25H,6,11-12,14-15H2,(H2-,26,27,30,31)/p+1/t20-,21?,25?,28?/m0/s1
InChIKeyPUZYCCVLJJOFEE-PZBLEYEESA-O
XLogP2.63
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide
CID 67676149
(2S)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide
CID 57003379
(2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide
CID 57001317
(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide
CID 67676597
benzyl N-[4-(1H-indole-2-carbonylamino)phenyl]carbamate
CID 15224337
cyclobutyl(1H-indol-2-yl)methanone
CID 129170874
1-(1H-indole-2-carbonyl)-9-(2-phenylethyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162626984
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7722844
butyl 1H-indole-2-carboxylate
CID 54052397
2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indole
CID 11296656
(2R,5R)-5-phenylmethoxyoxocane-2-carboxamide
CID 139039824

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide (CID 54463234) is (2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide is NC(=O)[C@@H]1CCC[N+]1(C(=O)c1cc2ccccc2[nH]1)C1CC(=O)OC1OCc1ccccc1.
What is the InChIKey of (2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is PUZYCCVLJJOFEE-PZBLEYEESA-O. The full InChI is InChI=1S/C25H25N3O5/c26-23(30)20-11-6-12-28(20,24(31)19-13-17-9-4-5-10-18(17)27-19)21-14-22(29)33-25(21)32-15-16-7-2-1-3-8-16/h1-5,7-10,13,20-21,25H,6,11-12,14-15H2,(H2-,26,27,30,31)/p+1/t20-,21?,25?,28?/m0/s1.
What are the key properties of (2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide?
(2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indole-2-carbonyl)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 54463234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).