1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide)

C28H32N4O8 — CID 51063119

IUPAC1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide)
SMILESC1COCCO1.NC(=O)c1cc2c(OCC3CO3)cccc2[nH]1.NC(=O)c1cc2c(OCC3CO3)cccc2[nH]1
InChIInChI=1S/2C12H12N2O3.C4H8O2/c2*13-12(15)10-4-8-9(14-10)2-1-3-11(8)17-6-7-5-16-7;1-2-6-4-3-5-1/h2*1-4,7,14H,5-6H2,(H2,13,15);1-4H2
InChIKeyDJJFSOXZYMGKDH-UHFFFAOYSA-N
MW552.58 g/mol
LogP2.12
Rot. Bonds8

About 1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide)

1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide) (PubChem CID 51063119) has the molecular formula C28H32N4O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is 1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide).

Molecular Properties

Compound Name1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide)
PubChem CID51063119
Molecular FormulaC28H32N4O8
Molecular Weight552.58 g/mol
Exact Mass552.22
IUPAC Name1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide)
SMILESC1COCCO1.NC(=O)c1cc2c(OCC3CO3)cccc2[nH]1.NC(=O)c1cc2c(OCC3CO3)cccc2[nH]1
InChIInChI=1S/2C12H12N2O3.C4H8O2/c2*13-12(15)10-4-8-9(14-10)2-1-3-11(8)17-6-7-5-16-7;1-2-6-4-3-5-1/h2*1-4,7,14H,5-6H2,(H2,13,15);1-4H2
InChIKeyDJJFSOXZYMGKDH-UHFFFAOYSA-N
XLogP2.12
TPSA179.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane
CID 158839388
4-formyloxy-5-(oxiran-2-ylmethoxy)-1H-indole-2-carboxylate
CID 18315930
ethyl 4-(cyclobutylmethoxy)-1H-indole-2-carboxylate
CID 66841782
5-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 13305201
N,N,6-trimethyl-4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide
CID 23335495
[2-[[(2R)-oxiran-2-yl]methoxy]phenyl]urea
CID 86760859
4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-1H-indole-2-carboxamide
CID 7554172
3,4-dimethoxy-N-[5-(oxiran-2-ylmethoxy)naphthalen-1-yl]benzamide
CID 10970901
2-[(5-methylnaphthalen-1-yl)oxymethyl]oxirane
CID 129074160
N-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]methyl]-4-ethoxy-N-methyl-1H-indole-2-carboxamide
CID 155996587
(2R)-2-[[5-[[(2R)-oxiran-2-yl]methoxy]naphthalen-2-yl]oxymethyl]oxirane
CID 681871
3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxyoxetane
CID 144830025

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide)?
The IUPAC name of 1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide) (CID 51063119) is 1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide).
What is the SMILES notation for 1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide)?
The canonical SMILES for 1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide) is C1COCCO1.NC(=O)c1cc2c(OCC3CO3)cccc2[nH]1.NC(=O)c1cc2c(OCC3CO3)cccc2[nH]1.
What is the InChIKey of 1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide)?
The InChIKey is DJJFSOXZYMGKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2O3.C4H8O2/c2*13-12(15)10-4-8-9(14-10)2-1-3-11(8)17-6-7-5-16-7;1-2-6-4-3-5-1/h2*1-4,7,14H,5-6H2,(H2,13,15);1-4H2.
What are the key properties of 1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide)?
1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide) has a molecular weight of 552.58 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide) is sourced from PubChem (CID 51063119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).