methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate

C15H17NO4 — CID 87745494

IUPACmethyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(C)C3CO3)cc(OC)cc2[nH]1
InChIInChI=1S/C15H17NO4/c1-8(14-7-20-14)10-4-9(18-2)5-12-11(10)6-13(16-12)15(17)19-3/h4-6,8,14,16H,7H2,1-3H3
InChIKeyUOQKSHDLUIPDNO-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.47
Rot. Bonds4

About methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate

methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate (PubChem CID 87745494) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate
PubChem CID87745494
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(C)C3CO3)cc(OC)cc2[nH]1
InChIInChI=1S/C15H17NO4/c1-8(14-7-20-14)10-4-9(18-2)5-12-11(10)6-13(16-12)15(17)19-3/h4-6,8,14,16H,7H2,1-3H3
InChIKeyUOQKSHDLUIPDNO-UHFFFAOYSA-N
XLogP2.47
TPSA63.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate (CID 87745494) is methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate is COC(=O)c1cc2c(C(C)C3CO3)cc(OC)cc2[nH]1.
What is the InChIKey of methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate?
The InChIKey is UOQKSHDLUIPDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-8(14-7-20-14)10-4-9(18-2)5-12-11(10)6-13(16-12)15(17)19-3/h4-6,8,14,16H,7H2,1-3H3.
What are the key properties of methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate?
methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-4-[1-(oxiran-2-yl)ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 87745494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).