N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide

C24H26N4O — CID 68895529

IUPACN-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide
SMILESCc1c(C=C(C#N)C(=O)NCc2ccccc2)c2ccccc2n1CCN(C)C
InChIInChI=1S/C24H26N4O/c1-18-22(21-11-7-8-12-23(21)28(18)14-13-27(2)3)15-20(16-25)24(29)26-17-19-9-5-4-6-10-19/h4-12,15H,13-14,17H2,1-3H3,(H,26,29)
InChIKeyVODMYCNHOKCXFV-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.73
Rot. Bonds7

About N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide

N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide (PubChem CID 68895529) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide
PubChem CID68895529
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC NameN-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide
SMILESCc1c(C=C(C#N)C(=O)NCc2ccccc2)c2ccccc2n1CCN(C)C
InChIInChI=1S/C24H26N4O/c1-18-22(21-11-7-8-12-23(21)28(18)14-13-27(2)3)15-20(16-25)24(29)26-17-19-9-5-4-6-10-19/h4-12,15H,13-14,17H2,1-3H3,(H,26,29)
InChIKeyVODMYCNHOKCXFV-UHFFFAOYSA-N
XLogP3.73
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(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
3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1493469
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 18531080
(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide
CID 957118
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide
CID 126385982
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-propan-2-ylprop-2-enamide
CID 798433
N-benzyl-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 4073143
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202735
N-benzyl-2-cyano-3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 4520205

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide?
The IUPAC name of N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide (CID 68895529) is N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide.
What is the SMILES notation for N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide?
The canonical SMILES for N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide is Cc1c(C=C(C#N)C(=O)NCc2ccccc2)c2ccccc2n1CCN(C)C.
What is the InChIKey of N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide?
The InChIKey is VODMYCNHOKCXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-18-22(21-11-7-8-12-23(21)28(18)14-13-27(2)3)15-20(16-25)24(29)26-17-19-9-5-4-6-10-19/h4-12,15H,13-14,17H2,1-3H3,(H,26,29).
What are the key properties of N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide?
N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide has a molecular weight of 386.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide is sourced from PubChem (CID 68895529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).