4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate

C13H10NO6- — CID 18315930

IUPAC4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate
SMILESO=COc1c(OCC2CO2)ccc2[nH]c(C(=O)[O-])cc12
InChIInChI=1S/C13H11NO6/c15-6-20-12-8-3-10(13(16)17)14-9(8)1-2-11(12)19-5-7-4-18-7/h1-3,6-7,14H,4-5H2,(H,16,17)/p-1
InChIKeyBAUISXRVDIEIMU-UHFFFAOYSA-M
MW276.22 g/mol
LogP-0.16
Rot. Bonds6

About 4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate

4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate (PubChem CID 18315930) has the molecular formula C13H10NO6- and a molecular weight of 276.22 g/mol. Its IUPAC name is 4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate.

Molecular Properties

Compound Name4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate
PubChem CID18315930
Molecular FormulaC13H10NO6-
Molecular Weight276.22 g/mol
Exact Mass276.05
IUPAC Name4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate
SMILESO=COc1c(OCC2CO2)ccc2[nH]c(C(=O)[O-])cc12
InChIInChI=1S/C13H11NO6/c15-6-20-12-8-3-10(13(16)17)14-9(8)1-2-11(12)19-5-7-4-18-7/h1-3,6-7,14H,4-5H2,(H,16,17)/p-1
InChIKeyBAUISXRVDIEIMU-UHFFFAOYSA-M
XLogP-0.16
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide)
CID 51063119
[5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate
CID 54000340
[2-[[(2R)-oxiran-2-yl]methoxy]phenyl] formate
CID 165349007
N,N,6-trimethyl-4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide
CID 23335495
3,4-bis(oxiran-2-ylmethoxy)benzaldehyde
CID 175734853
4-(oxiran-2-ylmethoxy)naphthalene-1-carbaldehyde
CID 22999320
5-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzaldehyde
CID 10703784
5-(4-fluorophenoxy)-2-[[(2R)-oxiran-2-yl]methoxy]benzaldehyde
CID 10108143
2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane
CID 158839388
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761
[5-hydroxy-2-(2-methoxyethylcarbamoyl)-1H-indol-4-yl] formate
CID 174680851
CID 23069443
CID 23069443

Frequently Asked Questions

What is the IUPAC name of 4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate?
The IUPAC name of 4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate (CID 18315930) is 4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate.
What is the SMILES notation for 4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate?
The canonical SMILES for 4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate is O=COc1c(OCC2CO2)ccc2[nH]c(C(=O)[O-])cc12.
What is the InChIKey of 4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate?
The InChIKey is BAUISXRVDIEIMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11NO6/c15-6-20-12-8-3-10(13(16)17)14-9(8)1-2-11(12)19-5-7-4-18-7/h1-3,6-7,14H,4-5H2,(H,16,17)/p-1.
What are the key properties of 4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate?
4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate has a molecular weight of 276.22 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate is sourced from PubChem (CID 18315930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).