(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

C25H19N3O2 — CID 1181744

IUPAC(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1ccccc1O
InChIInChI=1S/C25H19N3O2/c26-15-19(25(30)27-22-11-5-7-13-24(22)29)14-20-17-28(16-18-8-2-1-3-9-18)23-12-6-4-10-21(20)23/h1-14,17,29H,16H2,(H,27,30)/b19-14+
InChIKeyKQLJNBGHWNNZPT-XMHGGMMESA-N
MW393.45 g/mol
LogP4.94
Rot. Bonds5

About (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (PubChem CID 1181744) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
PubChem CID1181744
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Name(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1ccccc1O
InChIInChI=1S/C25H19N3O2/c26-15-19(25(30)27-22-11-5-7-13-24(22)29)14-20-17-28(16-18-8-2-1-3-9-18)23-12-6-4-10-21(20)23/h1-14,17,29H,16H2,(H,27,30)/b19-14+
InChIKeyKQLJNBGHWNNZPT-XMHGGMMESA-N
XLogP4.94
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(Z)-2-cyano-N-(2-hydroxyphenyl)-3-(1-methylindol-3-yl)prop-2-enamide
CID 729710
(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
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 17270746
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276328
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138666
N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 3670215

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (CID 1181744) is (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1ccccc1O.
What is the InChIKey of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The InChIKey is KQLJNBGHWNNZPT-XMHGGMMESA-N. The full InChI is InChI=1S/C25H19N3O2/c26-15-19(25(30)27-22-11-5-7-13-24(22)29)14-20-17-28(16-18-8-2-1-3-9-18)23-12-6-4-10-21(20)23/h1-14,17,29H,16H2,(H,27,30)/b19-14+.
What are the key properties of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide has a molecular weight of 393.45 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 1181744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).