(Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C25H24BrN3O2 — CID 39358595

IUPAC(Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1c(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)c2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O2/c1-17-23(13-19(14-27)25(30)28-15-21-5-4-12-31-21)22-6-2-3-7-24(22)29(17)16-18-8-10-20(26)11-9-18/h2-3,6-11,13,21H,4-5,12,15-16H2,1H3,(H,28,30)/b19-13-/t21-/m0/s1
InChIKeyWVIYOHXYAFHREK-FNGUVFISSA-N
MW478.39 g/mol
LogP4.96
Rot. Bonds6

About (Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 39358595) has the molecular formula C25H24BrN3O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is (Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID39358595
Molecular FormulaC25H24BrN3O2
Molecular Weight478.39 g/mol
Exact Mass477.11
IUPAC Name(Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1c(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)c2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O2/c1-17-23(13-19(14-27)25(30)28-15-21-5-4-12-31-21)22-6-2-3-7-24(22)29(17)16-18-8-10-20(26)11-9-18/h2-3,6-11,13,21H,4-5,12,15-16H2,1H3,(H,28,30)/b19-13-/t21-/m0/s1
InChIKeyWVIYOHXYAFHREK-FNGUVFISSA-N
XLogP4.96
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.96
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-(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
2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 2876550
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5344688
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19630538
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 6104029
3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3703881
3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1493469
(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
CID 1275000
(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-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 39358595) is (Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is Cc1c(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)c2ccccc2n1Cc1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is WVIYOHXYAFHREK-FNGUVFISSA-N. The full InChI is InChI=1S/C25H24BrN3O2/c1-17-23(13-19(14-27)25(30)28-15-21-5-4-12-31-21)22-6-2-3-7-24(22)29(17)16-18-8-10-20(26)11-9-18/h2-3,6-11,13,21H,4-5,12,15-16H2,1H3,(H,28,30)/b19-13-/t21-/m0/s1.
What are the key properties of (Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 478.39 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 39358595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).