[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate

C27H23N3O6 — CID 4025010

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H23N3O6/c31-25(21-17-28-22-9-5-4-8-20(21)22)26(18-6-2-1-3-7-18)36-27(32)19-10-11-23(24(16-19)30(33)34)29-12-14-35-15-13-29/h1-11,16-17,26,28H,12-15H2
InChIKeyVCWXXEPCEKXWRM-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.69
Rot. Bonds7

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 4025010) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID4025010
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H23N3O6/c31-25(21-17-28-22-9-5-4-8-20(21)22)26(18-6-2-1-3-7-18)36-27(32)19-10-11-23(24(16-19)30(33)34)29-12-14-35-15-13-29/h1-11,16-17,26,28H,12-15H2
InChIKeyVCWXXEPCEKXWRM-UHFFFAOYSA-N
XLogP4.69
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 26861335
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 4683135
(2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone
CID 7503564
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4528151
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659552
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 7602121
[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542107
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513220
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate
CID 4830727
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780845

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 4025010) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate is O=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is VCWXXEPCEKXWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c31-25(21-17-28-22-9-5-4-8-20(21)22)26(18-6-2-1-3-7-18)36-27(32)19-10-11-23(24(16-19)30(33)34)29-12-14-35-15-13-29/h1-11,16-17,26,28H,12-15H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 485.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 4025010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).