methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate

C17H18N2O4 — CID 59968438

IUPACmethyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H18N2O4/c1-23-17(22)14-7-4-8-19(14)16(21)15(20)9-11-10-18-13-6-3-2-5-12(11)13/h2-3,5-6,10,14,18H,4,7-9H2,1H3/t14-/m1/s1
InChIKeyDBMFPCQUECOBNM-CQSZACIVSA-N
MW314.34 g/mol
LogP1.44
Rot. Bonds4

About methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate (PubChem CID 59968438) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate
PubChem CID59968438
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H18N2O4/c1-23-17(22)14-7-4-8-19(14)16(21)15(20)9-11-10-18-13-6-3-2-5-12(11)13/h2-3,5-6,10,14,18H,4,7-9H2,1H3/t14-/m1/s1
InChIKeyDBMFPCQUECOBNM-CQSZACIVSA-N
XLogP1.44
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxylate;molecular hydrogen
CID 171080006
N-cyclopropyl-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 86924365
methyl 2-[2-(1H-indol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 24967585
2-(1H-indol-3-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 115316334
1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 101244056
methyl 1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410192
(2R)-N,N-diethyl-1-[3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 95196011
(2R)-1-[3-(1H-indol-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 92650290
tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769023
CID 87710053
CID 87710053
propan-2-yl (2S)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxylate
CID 171080037
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate (CID 59968438) is methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)C(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is DBMFPCQUECOBNM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-23-17(22)14-7-4-8-19(14)16(21)15(20)9-11-10-18-13-6-3-2-5-12(11)13/h2-3,5-6,10,14,18H,4,7-9H2,1H3/t14-/m1/s1.
What are the key properties of methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59968438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).