[2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate

C17H19N3O5 — CID 71891254

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C17H19N3O5/c21-16(19-7-3-1-2-4-8-19)11-25-17(22)15-10-12-9-13(20(23)24)5-6-14(12)18-15/h5-6,9-10,18H,1-4,7-8,11H2
InChIKeyIXNDJBBDJCVDMH-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.64
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate (PubChem CID 71891254) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate
PubChem CID71891254
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C17H19N3O5/c21-16(19-7-3-1-2-4-8-19)11-25-17(22)15-10-12-9-13(20(23)24)5-6-14(12)18-15/h5-6,9-10,18H,1-4,7-8,11H2
InChIKeyIXNDJBBDJCVDMH-UHFFFAOYSA-N
XLogP2.64
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974
[2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 71942758
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate
CID 7768777
ethyl 2-(5-nitro-1H-indol-2-yl)acetate
CID 101024398
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate (CID 71891254) is [2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate is O=C(OCC(=O)N1CCCCCC1)c1cc2cc([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate?
The InChIKey is IXNDJBBDJCVDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c21-16(19-7-3-1-2-4-8-19)11-25-17(22)15-10-12-9-13(20(23)24)5-6-14(12)18-15/h5-6,9-10,18H,1-4,7-8,11H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 71891254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).