2-O-butyl 1-O-methyl oxalate;1H-indole

C15H19NO4 — CID 19754418

IUPAC2-O-butyl 1-O-methyl oxalate;1H-indole
SMILESCCCCOC(=O)C(=O)OC.c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H7N.C7H12O4/c1-2-4-8-7(3-1)5-6-9-8;1-3-4-5-11-7(9)6(8)10-2/h1-6,9H;3-5H2,1-2H3
InChIKeyXPUULVRAUNHZBD-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.67
Rot. Bonds3

About 2-O-butyl 1-O-methyl oxalate;1H-indole

2-O-butyl 1-O-methyl oxalate;1H-indole (PubChem CID 19754418) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-O-butyl 1-O-methyl oxalate;1H-indole.

Molecular Properties

Compound Name2-O-butyl 1-O-methyl oxalate;1H-indole
PubChem CID19754418
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-O-butyl 1-O-methyl oxalate;1H-indole
SMILESCCCCOC(=O)C(=O)OC.c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H7N.C7H12O4/c1-2-4-8-7(3-1)5-6-9-8;1-3-4-5-11-7(9)6(8)10-2/h1-6,9H;3-5H2,1-2H3
InChIKeyXPUULVRAUNHZBD-UHFFFAOYSA-N
XLogP2.67
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptane;1H-indole
CID 162212083
acetic acid;bis(1H-indole)
CID 162014067
hexyl 1H-indole-5-carboxylate
CID 90708672
bis(1H-indole);methanol
CID 70305490
1H-indole;2-octoxycarbonyl-4-octylbenzoic acid
CID 175298414
butanoic acid;1H-indole;propanoic acid
CID 135353070
2-aminoacetic acid;1H-indole
CID 118109552
hydroxyurea;1H-indole
CID 19379049
2-acetyloxyethyl(trimethyl)azanium;1H-indole
CID 174311440
1H-indole;tributyl(ethyl)phosphanium
CID 158484132
butyl 1H-indole-2-carboxylate
CID 54052397
1H-indole;oxozinc
CID 174920230

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O-methyl oxalate;1H-indole?
The IUPAC name of 2-O-butyl 1-O-methyl oxalate;1H-indole (CID 19754418) is 2-O-butyl 1-O-methyl oxalate;1H-indole.
What is the SMILES notation for 2-O-butyl 1-O-methyl oxalate;1H-indole?
The canonical SMILES for 2-O-butyl 1-O-methyl oxalate;1H-indole is CCCCOC(=O)C(=O)OC.c1ccc2[nH]ccc2c1.
What is the InChIKey of 2-O-butyl 1-O-methyl oxalate;1H-indole?
The InChIKey is XPUULVRAUNHZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C7H12O4/c1-2-4-8-7(3-1)5-6-9-8;1-3-4-5-11-7(9)6(8)10-2/h1-6,9H;3-5H2,1-2H3.
What are the key properties of 2-O-butyl 1-O-methyl oxalate;1H-indole?
2-O-butyl 1-O-methyl oxalate;1H-indole has a molecular weight of 277.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-methyl oxalate;1H-indole is sourced from PubChem (CID 19754418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).