methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

C17H18N2O3 — CID 1491428

IUPACmethyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2c[nH]c3ccccc23)C(=O)C1
InChIInChI=1S/C17H18N2O3/c1-11-14(17(21)22-2)9-16(20)19(11)8-7-12-10-18-15-6-4-3-5-13(12)15/h3-6,10,18H,7-9H2,1-2H3
InChIKeyAZBAZBKDJFRVRP-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.39
Rot. Bonds4

About methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 1491428) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID1491428
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2c[nH]c3ccccc23)C(=O)C1
InChIInChI=1S/C17H18N2O3/c1-11-14(17(21)22-2)9-16(20)19(11)8-7-12-10-18-15-6-4-3-5-13(12)15/h3-6,10,18H,7-9H2,1-2H3
InChIKeyAZBAZBKDJFRVRP-UHFFFAOYSA-N
XLogP2.39
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (CID 1491428) is methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(CCc2c[nH]c3ccccc23)C(=O)C1.
What is the InChIKey of methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is AZBAZBKDJFRVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-14(17(21)22-2)9-16(20)19(11)8-7-12-10-18-15-6-4-3-5-13(12)15/h3-6,10,18H,7-9H2,1-2H3.
What are the key properties of methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 1491428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).