3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate

C24H22N6O2 — CID 86902684

IUPAC3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
SMILESN#CCCn1cc(/C=C/C(=O)OCCCn2nnc(-c3ccccc3)n2)c2ccccc21
InChIInChI=1S/C24H22N6O2/c25-14-6-15-29-18-20(21-10-4-5-11-22(21)29)12-13-23(31)32-17-7-16-30-27-24(26-28-30)19-8-2-1-3-9-19/h1-5,8-13,18H,6-7,15-17H2/b13-12+
InChIKeyUZMNOGOBSZERRR-OUKQBFOZSA-N
MW426.48 g/mol
LogP3.86
Rot. Bonds9

About 3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate

3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate (PubChem CID 86902684) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
PubChem CID86902684
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
SMILESN#CCCn1cc(/C=C/C(=O)OCCCn2nnc(-c3ccccc3)n2)c2ccccc21
InChIInChI=1S/C24H22N6O2/c25-14-6-15-29-18-20(21-10-4-5-11-22(21)29)12-13-23(31)32-17-7-16-30-27-24(26-28-30)19-8-2-1-3-9-19/h1-5,8-13,18H,6-7,15-17H2/b13-12+
InChIKeyUZMNOGOBSZERRR-OUKQBFOZSA-N
XLogP3.86
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate
CID 86902611
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712928
imidazo[1,2-a]pyridin-2-ylmethyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712856
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712947
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712884
4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile
CID 10755867
3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 55334909
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 16575266
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 8760465
3-[1-(2-cyanoethyl)indol-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78769718
ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate
CID 135086101

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate (CID 86902684) is 3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate.
What is the SMILES notation for 3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The canonical SMILES for 3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate is N#CCCn1cc(/C=C/C(=O)OCCCn2nnc(-c3ccccc3)n2)c2ccccc21.
What is the InChIKey of 3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The InChIKey is UZMNOGOBSZERRR-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H22N6O2/c25-14-6-15-29-18-20(21-10-4-5-11-22(21)29)12-13-23(31)32-17-7-16-30-27-24(26-28-30)19-8-2-1-3-9-19/h1-5,8-13,18H,6-7,15-17H2/b13-12+.
What are the key properties of 3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate has a molecular weight of 426.48 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate is sourced from PubChem (CID 86902684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).