(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

C25H25N3O2 — CID 21212314

IUPAC(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1c(/C=C(/C#N)C(=O)NCC2CCCO2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C25H25N3O2/c1-18-23(14-20(15-26)25(29)27-16-21-10-7-13-30-21)22-11-5-6-12-24(22)28(18)17-19-8-3-2-4-9-19/h2-6,8-9,11-12,14,21H,7,10,13,16-17H2,1H3,(H,27,29)/b20-14-
InChIKeyYZZCWZZCJUPXOX-ZHZULCJRSA-N
MW399.49 g/mol
LogP4.20
Rot. Bonds6

About (Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 21212314) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID21212314
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1c(/C=C(/C#N)C(=O)NCC2CCCO2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C25H25N3O2/c1-18-23(14-20(15-26)25(29)27-16-21-10-7-13-30-21)22-11-5-6-12-24(22)28(18)17-19-8-3-2-4-9-19/h2-6,8-9,11-12,14,21H,7,10,13,16-17H2,1H3,(H,27,29)/b20-14-
InChIKeyYZZCWZZCJUPXOX-ZHZULCJRSA-N
XLogP4.20
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.20
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-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 39358595
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19630538
2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 2876550
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1493469
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202735
(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
CID 1275000
N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide
CID 68895529
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 6104029
(Z)-2-cyano-3-(dibenzylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839300
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2549927
(E)-2-cyano-3-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203297

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 21212314) is (Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is Cc1c(/C=C(/C#N)C(=O)NCC2CCCO2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of (Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is YZZCWZZCJUPXOX-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-18-23(14-20(15-26)25(29)27-16-21-10-7-13-30-21)22-11-5-6-12-24(22)28(18)17-19-8-3-2-4-9-19/h2-6,8-9,11-12,14,21H,7,10,13,16-17H2,1H3,(H,27,29)/b20-14-.
What are the key properties of (Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 399.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 21212314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).