(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide

C27H29N3O4 — CID 55349372

IUPAC(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCn2ccc3ccccc32)ccc1OCc1c(C)noc1C
InChIInChI=1S/C27H29N3O4/c1-19-23(20(2)34-29-19)18-33-25-11-9-21(17-26(25)32-3)10-12-27(31)28-14-6-15-30-16-13-22-7-4-5-8-24(22)30/h4-5,7-13,16-17H,6,14-15,18H2,1-3H3,(H,28,31)/b12-10+
InChIKeyAMRZCJXSRMRLDH-ZRDIBKRKSA-N
MW459.55 g/mol
LogP5.05
Rot. Bonds10

About (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide (PubChem CID 55349372) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide
PubChem CID55349372
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCn2ccc3ccccc32)ccc1OCc1c(C)noc1C
InChIInChI=1S/C27H29N3O4/c1-19-23(20(2)34-29-19)18-33-25-11-9-21(17-26(25)32-3)10-12-27(31)28-14-6-15-30-16-13-22-7-4-5-8-24(22)30/h4-5,7-13,16-17H,6,14-15,18H2,1-3H3,(H,28,31)/b12-10+
InChIKeyAMRZCJXSRMRLDH-ZRDIBKRKSA-N
XLogP5.05
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 75128807
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-indol-1-ylpropyl)benzamide
CID 25336848
(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 30359509
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 30878871
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 31790795
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]prop-2-enamide
CID 76871711
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide
CID 78780148
2-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 135290061
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 55496415
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78856884
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30431228
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859878

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide (CID 55349372) is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCCn2ccc3ccccc32)ccc1OCc1c(C)noc1C.
What is the InChIKey of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide?
The InChIKey is AMRZCJXSRMRLDH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-19-23(20(2)34-29-19)18-33-25-11-9-21(17-26(25)32-3)10-12-27(31)28-14-6-15-30-16-13-22-7-4-5-8-24(22)30/h4-5,7-13,16-17H,6,14-15,18H2,1-3H3,(H,28,31)/b12-10+.
What are the key properties of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide?
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide has a molecular weight of 459.55 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 55349372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).