[2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

C23H23N3O5 — CID 4528151

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H23N3O5/c1-15-8-10-25(11-9-15)20-7-6-16(12-21(20)26(29)30)23(28)31-14-22(27)18-13-24-19-5-3-2-4-17(18)19/h2-7,12-13,15,24H,8-11,14H2,1H3
InChIKeyOCLYPNUKIXVELW-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.35
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 4528151) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID4528151
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H23N3O5/c1-15-8-10-25(11-9-15)20-7-6-16(12-21(20)26(29)30)23(28)31-14-22(27)18-13-24-19-5-3-2-4-17(18)19/h2-7,12-13,15,24H,8-11,14H2,1H3
InChIKeyOCLYPNUKIXVELW-UHFFFAOYSA-N
XLogP4.35
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3558902
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542107
N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide
CID 27691538
(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3970399
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 41407843
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4025010
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4842219
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23849064

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (CID 4528151) is [2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCN(c2ccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is OCLYPNUKIXVELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15-8-10-25(11-9-15)20-7-6-16(12-21(20)26(29)30)23(28)31-14-22(27)18-13-24-19-5-3-2-4-17(18)19/h2-7,12-13,15,24H,8-11,14H2,1H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 421.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 4528151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).