(Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

C28H31N4O4+ — CID 10096922

IUPAC(Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESC=CCCCC(=O)N(CCc1cn(Cc2ccccc2)c2ccccc12)C(=O)/C([N+]#N)=C(\O)OCC
InChIInChI=1S/C28H30N4O4/c1-3-5-7-16-25(33)32(27(34)26(30-29)28(35)36-4-2)18-17-22-20-31(19-21-12-8-6-9-13-21)24-15-11-10-14-23(22)24/h3,6,8-15,20H,1,4-5,7,16-19H2,2H3/p+1
InChIKeyVOQQFURCMCNIBP-UHFFFAOYSA-O
MW487.58 g/mol
LogP5.56
Rot. Bonds12

About (Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

(Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 10096922) has the molecular formula C28H31N4O4+ and a molecular weight of 487.58 g/mol. Its IUPAC name is (Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
PubChem CID10096922
Molecular FormulaC28H31N4O4+
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name(Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESC=CCCCC(=O)N(CCc1cn(Cc2ccccc2)c2ccccc12)C(=O)/C([N+]#N)=C(\O)OCC
InChIInChI=1S/C28H30N4O4/c1-3-5-7-16-25(33)32(27(34)26(30-29)28(35)36-4-2)18-17-22-20-31(19-21-12-8-6-9-13-21)24-15-11-10-14-23(22)24/h3,6,8-15,20H,1,4-5,7,16-19H2,2H3/p+1
InChIKeyVOQQFURCMCNIBP-UHFFFAOYSA-O
XLogP5.56
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate
CID 135539100
1-benzyl-3-but-3-enylindole
CID 174396068
benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate
CID 42604402
3-(1-benzylindol-3-yl)-N-[(4-ethoxyphenyl)methyl]propanamide
CID 4616418
2-(1-benzylindol-3-yl)ethanol
CID 13134935
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one
CID 71397780
3-(1-benzylindol-3-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 4616420
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
N-[(3-methoxyphenyl)methyl]-4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanamide
CID 164781427
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784
2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid
CID 10673227

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 10096922) is (Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is C=CCCCC(=O)N(CCc1cn(Cc2ccccc2)c2ccccc12)C(=O)/C([N+]#N)=C(\O)OCC.
What is the InChIKey of (Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is VOQQFURCMCNIBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N4O4/c1-3-5-7-16-25(33)32(27(34)26(30-29)28(35)36-4-2)18-17-22-20-31(19-21-12-8-6-9-13-21)24-15-11-10-14-23(22)24/h3,6,8-15,20H,1,4-5,7,16-19H2,2H3/p+1.
What are the key properties of (Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 487.58 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 10096922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).