morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone

C23H21N3O4 — CID 178132833

IUPACmorpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone
SMILESO=C(c1cn(CCC#Cc2cccc([N+](=O)[O-])c2)c2ccccc12)N1CCOCC1
InChIInChI=1S/C23H21N3O4/c27-23(24-12-14-30-15-13-24)21-17-25(22-10-2-1-9-20(21)22)11-4-3-6-18-7-5-8-19(16-18)26(28)29/h1-2,5,7-10,16-17H,4,11-15H2
InChIKeyJLYCENVMZAOGSH-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.46
Rot. Bonds4

About morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone

morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone (PubChem CID 178132833) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone
PubChem CID178132833
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemorpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone
SMILESO=C(c1cn(CCC#Cc2cccc([N+](=O)[O-])c2)c2ccccc12)N1CCOCC1
InChIInChI=1S/C23H21N3O4/c27-23(24-12-14-30-15-13-24)21-17-25(22-10-2-1-9-20(21)22)11-4-3-6-18-7-5-8-19(16-18)26(28)29/h1-2,5,7-10,16-17H,4,11-15H2
InChIKeyJLYCENVMZAOGSH-UHFFFAOYSA-N
XLogP3.46
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(3-chlorophenyl)butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132747
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
[1-[4-(2-chlorophenyl)butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132526
morpholin-4-yl-[1-[2-(2-phenylcyclopropyl)ethyl]indol-3-yl]methanone
CID 178132738
[1-[4-[3-(1-hydroxyethyl)phenyl]butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132839
morpholin-4-yl-[1-(4-piperidin-4-ylbutyl)indol-3-yl]methanone
CID 178132767
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate
CID 7866080
[1-[4-(1H-indol-5-yl)butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132538
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968355
morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone
CID 177244715
2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
CID 130429937

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone?
The IUPAC name of morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone (CID 178132833) is morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone?
The canonical SMILES for morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone is O=C(c1cn(CCC#Cc2cccc([N+](=O)[O-])c2)c2ccccc12)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone?
The InChIKey is JLYCENVMZAOGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-23(24-12-14-30-15-13-24)21-17-25(22-10-2-1-9-20(21)22)11-4-3-6-18-7-5-8-19(16-18)26(28)29/h1-2,5,7-10,16-17H,4,11-15H2.
What are the key properties of morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone?
morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone has a molecular weight of 403.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone is sourced from PubChem (CID 178132833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).