(Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide

C25H18N4OS — CID 1073628

IUPAC(Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1cn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCc1cccs1
InChIInChI=1S/C25H18N4OS/c26-13-18-7-9-19(10-8-18)16-29-17-21(23-5-1-2-6-24(23)29)12-20(14-27)25(30)28-15-22-4-3-11-31-22/h1-12,17H,15-16H2,(H,28,30)/b20-12-
InChIKeyUZMDTMGXZSCQGC-NDENLUEZSA-N
MW422.51 g/mol
LogP4.85
Rot. Bonds6

About (Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide

(Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 1073628) has the molecular formula C25H18N4OS and a molecular weight of 422.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID1073628
Molecular FormulaC25H18N4OS
Molecular Weight422.51 g/mol
Exact Mass422.12
IUPAC Name(Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1cn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCc1cccs1
InChIInChI=1S/C25H18N4OS/c26-13-18-7-9-19(10-8-18)16-29-17-21(23-5-1-2-6-24(23)29)12-20(14-27)25(30)28-15-22-4-3-11-31-22/h1-12,17H,15-16H2,(H,28,30)/b20-12-
InChIKeyUZMDTMGXZSCQGC-NDENLUEZSA-N
XLogP4.85
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126207400
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide
CID 124646319
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 17371842
(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910780
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126386716
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646993

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 1073628) is (Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is N#C/C(=C/c1cn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCc1cccs1.
What is the InChIKey of (Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is UZMDTMGXZSCQGC-NDENLUEZSA-N. The full InChI is InChI=1S/C25H18N4OS/c26-13-18-7-9-19(10-8-18)16-29-17-21(23-5-1-2-6-24(23)29)12-20(14-27)25(30)28-15-22-4-3-11-31-22/h1-12,17H,15-16H2,(H,28,30)/b20-12-.
What are the key properties of (Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 422.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 1073628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).