(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C26H19BrClN3O — CID 17276328

IUPAC(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C26H19BrClN3O/c1-17-23(28)6-4-7-24(17)30-26(32)19(14-29)13-20-16-31(25-8-3-2-5-22(20)25)15-18-9-11-21(27)12-10-18/h2-13,16H,15H2,1H3,(H,30,32)/b19-13+
InChIKeyRIIVLKKPNMNMKI-CPNJWEJPSA-N
MW504.82 g/mol
LogP6.96
Rot. Bonds5

About (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 17276328) has the molecular formula C26H19BrClN3O and a molecular weight of 504.82 g/mol. Its IUPAC name is (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID17276328
Molecular FormulaC26H19BrClN3O
Molecular Weight504.82 g/mol
Exact Mass503.04
IUPAC Name(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C26H19BrClN3O/c1-17-23(28)6-4-7-24(17)30-26(32)19(14-29)13-20-16-31(25-8-3-2-5-22(20)25)15-18-9-11-21(27)12-10-18/h2-13,16H,15H2,1H3,(H,30,32)/b19-13+
InChIKeyRIIVLKKPNMNMKI-CPNJWEJPSA-N
XLogP6.96
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.82
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4679744
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 124646628
3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138666
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2722355
ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 17270746
N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 3670215
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823856
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126386716
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 17276328) is (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1cn(Cc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is RIIVLKKPNMNMKI-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H19BrClN3O/c1-17-23(28)6-4-7-24(17)30-26(32)19(14-29)13-20-16-31(25-8-3-2-5-22(20)25)15-18-9-11-21(27)12-10-18/h2-13,16H,15H2,1H3,(H,30,32)/b19-13+.
What are the key properties of (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 504.82 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 17276328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).