ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate

C28H30N4O4 — CID 135539100

IUPACethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate
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
InChIKeyVOQQFURCMCNIBP-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.18
Rot. Bonds12

About ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate

ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate (PubChem CID 135539100) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate
PubChem CID135539100
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Nameethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate
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
InChIKeyVOQQFURCMCNIBP-UHFFFAOYSA-N
XLogP4.18
TPSA105.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 10096922
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
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate
CID 102210383
ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate
CID 85285015
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate (CID 135539100) is ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate is C=CCCCC(=O)N(CCc1cn(Cc2ccccc2)c2ccccc12)C(=O)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate?
The InChIKey is VOQQFURCMCNIBP-UHFFFAOYSA-N. 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.
What are the key properties of ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate?
ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate has a molecular weight of 486.57 g/mol, XLogP of 4.18, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate is sourced from PubChem (CID 135539100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).