3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide

C29H21ClN4OS — CID 3790731

IUPAC3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1ncc(Cc2ccccc2Cl)s1
InChIInChI=1S/C29H21ClN4OS/c30-26-12-6-4-10-21(26)15-24-17-32-29(36-24)33-28(35)22(16-31)14-23-19-34(18-20-8-2-1-3-9-20)27-13-7-5-11-25(23)27/h1-14,17,19H,15,18H2,(H,32,33,35)
InChIKeyFAOLKFNWOXSIFS-UHFFFAOYSA-N
MW509.03 g/mol
LogP6.94
Rot. Bonds7

About 3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide

3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide (PubChem CID 3790731) has the molecular formula C29H21ClN4OS and a molecular weight of 509.03 g/mol. Its IUPAC name is 3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
PubChem CID3790731
Molecular FormulaC29H21ClN4OS
Molecular Weight509.03 g/mol
Exact Mass508.11
IUPAC Name3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1ncc(Cc2ccccc2Cl)s1
InChIInChI=1S/C29H21ClN4OS/c30-26-12-6-4-10-21(26)15-24-17-32-29(36-24)33-28(35)22(16-31)14-23-19-34(18-20-8-2-1-3-9-20)27-13-7-5-11-25(23)27/h1-14,17,19H,15,18H2,(H,32,33,35)
InChIKeyFAOLKFNWOXSIFS-UHFFFAOYSA-N
XLogP6.94
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.03
LogP ≤ 56.94
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)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644
(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)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7897820
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1190806
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126235881
(E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 6173447
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of 3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide (CID 3790731) is 3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide is N#CC(=Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1ncc(Cc2ccccc2Cl)s1.
What is the InChIKey of 3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is FAOLKFNWOXSIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN4OS/c30-26-12-6-4-10-21(26)15-24-17-32-29(36-24)33-28(35)22(16-31)14-23-19-34(18-20-8-2-1-3-9-20)27-13-7-5-11-25(23)27/h1-14,17,19H,15,18H2,(H,32,33,35).
What are the key properties of 3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide?
3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 509.03 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 3790731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).