(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide

C25H22N4O — CID 1142347

IUPAC(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
SMILESC=CCn1cc(/C=C(/C#N)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C25H22N4O/c1-2-13-29-17-20(22-8-4-6-10-24(22)29)14-19(15-26)25(30)27-12-11-18-16-28-23-9-5-3-7-21(18)23/h2-10,14,16-17,28H,1,11-13H2,(H,27,30)/b19-14-
InChIKeySOOZZAYVSKCSEG-RGEXLXHISA-N
MW394.48 g/mol
LogP4.57
Rot. Bonds7

About (Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide

(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide (PubChem CID 1142347) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is (Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
PubChem CID1142347
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
SMILESC=CCn1cc(/C=C(/C#N)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C25H22N4O/c1-2-13-29-17-20(22-8-4-6-10-24(22)29)14-19(15-26)25(30)27-12-11-18-16-28-23-9-5-3-7-21(18)23/h2-10,14,16-17,28H,1,11-13H2,(H,27,30)/b19-14-
InChIKeySOOZZAYVSKCSEG-RGEXLXHISA-N
XLogP4.57
TPSA73.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_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

2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523
(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 6296082
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 126379612
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide
CID 4259459
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 5226150
2-cyano-3-(1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 842168
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1276415
(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 126110777
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 17370849
methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6106209

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide (CID 1142347) is (Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide is C=CCn1cc(/C=C(/C#N)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21.
What is the InChIKey of (Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide?
The InChIKey is SOOZZAYVSKCSEG-RGEXLXHISA-N. The full InChI is InChI=1S/C25H22N4O/c1-2-13-29-17-20(22-8-4-6-10-24(22)29)14-19(15-26)25(30)27-12-11-18-16-28-23-9-5-3-7-21(18)23/h2-10,14,16-17,28H,1,11-13H2,(H,27,30)/b19-14-.
What are the key properties of (Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide?
(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide has a molecular weight of 394.48 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 1142347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).