methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate

C17H16N2O4 — CID 162397715

IUPACmethyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C)c2ccccc12)N1C(=O)C=CC1=O
InChIInChI=1S/C17H16N2O4/c1-18-10-11(12-5-3-4-6-13(12)18)9-14(17(22)23-2)19-15(20)7-8-16(19)21/h3-8,10,14H,9H2,1-2H3
InChIKeyLOIBWUYGRVNNAR-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.19
Rot. Bonds4

About methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate

methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate (PubChem CID 162397715) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate
PubChem CID162397715
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C)c2ccccc12)N1C(=O)C=CC1=O
InChIInChI=1S/C17H16N2O4/c1-18-10-11(12-5-3-4-6-13(12)18)9-14(17(22)23-2)19-15(20)7-8-16(19)21/h3-8,10,14H,9H2,1-2H3
InChIKeyLOIBWUYGRVNNAR-UHFFFAOYSA-N
XLogP1.19
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-formyl-3-(1-methylindol-3-yl)propanoate
CID 123858693
methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate
CID 14730475
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
3-amino-4-(1-methylindol-3-yl)butanoic acid
CID 53487335
methyl 4-methyl-2-[(1-methylindol-3-yl)methylamino]pentanoate
CID 65067382
(2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen
CID 177060885
3-(methoxymethyl)-1-methylindole
CID 18711466
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
methyl 2-(1-methylindol-3-yl)propanoate
CID 11117483

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate?
The IUPAC name of methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate (CID 162397715) is methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate?
The canonical SMILES for methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate is COC(=O)C(Cc1cn(C)c2ccccc12)N1C(=O)C=CC1=O.
What is the InChIKey of methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate?
The InChIKey is LOIBWUYGRVNNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-18-10-11(12-5-3-4-6-13(12)18)9-14(17(22)23-2)19-15(20)7-8-16(19)21/h3-8,10,14H,9H2,1-2H3.
What are the key properties of methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate?
methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate has a molecular weight of 312.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 162397715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).