3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C26H21N3O2 — CID 1493469

IUPAC3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCc1c(C=C(C#N)C(=O)Nc2ccc(O)cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C26H21N3O2/c1-18-24(15-20(16-27)26(31)28-21-11-13-22(30)14-12-21)23-9-5-6-10-25(23)29(18)17-19-7-3-2-4-8-19/h2-15,30H,17H2,1H3,(H,28,31)
InChIKeyFFABTCUEEKEBSA-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.25
Rot. Bonds5

About 3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 1493469) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID1493469
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCc1c(C=C(C#N)C(=O)Nc2ccc(O)cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C26H21N3O2/c1-18-24(15-20(16-27)26(31)28-21-11-13-22(30)14-12-21)23-9-5-6-10-25(23)29(18)17-19-7-3-2-4-8-19/h2-15,30H,17H2,1H3,(H,28,31)
InChIKeyFFABTCUEEKEBSA-UHFFFAOYSA-N
XLogP5.25
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 7084373
(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide
CID 957118
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19630538
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 21212314
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202735
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide
CID 126385982
N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide
CID 68895529
(E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 1355463
(Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 19574884
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 4615384
3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138666

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of 3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 1493469) is 3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is Cc1c(C=C(C#N)C(=O)Nc2ccc(O)cc2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is FFABTCUEEKEBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-18-24(15-20(16-27)26(31)28-21-11-13-22(30)14-12-21)23-9-5-6-10-25(23)29(18)17-19-7-3-2-4-8-19/h2-15,30H,17H2,1H3,(H,28,31).
What are the key properties of 3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 1493469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).