(E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C22H26N4O4 — CID 40502977

IUPAC(E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c2ccccc21
InChIInChI=1S/C22H26N4O4/c1-29-10-8-24-21(27)15-26-14-17(19-6-2-3-7-20(19)26)11-16(12-23)22(28)25-13-18-5-4-9-30-18/h2-3,6-7,11,14,18H,4-5,8-10,13,15H2,1H3,(H,24,27)(H,25,28)/b16-11+/t18-/m0/s1
InChIKeyYZPPLYCNUNEVAM-FYXHJSOBSA-N
MW410.47 g/mol
LogP1.61
Rot. Bonds9

About (E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 40502977) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID40502977
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name(E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c2ccccc21
InChIInChI=1S/C22H26N4O4/c1-29-10-8-24-21(27)15-26-14-17(19-6-2-3-7-20(19)26)11-16(12-23)22(28)25-13-18-5-4-9-30-18/h2-3,6-7,11,14,18H,4-5,8-10,13,15H2,1H3,(H,24,27)(H,25,28)/b16-11+/t18-/m0/s1
InChIKeyYZPPLYCNUNEVAM-FYXHJSOBSA-N
XLogP1.61
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3143624
(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
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234357
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 1132198
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 5292419
(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27868432
(E)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126207424
(E)-3-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1132187
(E)-2-cyano-3-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126211827
(E)-2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 5292421
2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 3144609
2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 3143635

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 40502977) is (E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is COCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c2ccccc21.
What is the InChIKey of (E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is YZPPLYCNUNEVAM-FYXHJSOBSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-29-10-8-24-21(27)15-26-14-17(19-6-2-3-7-20(19)26)11-16(12-23)22(28)25-13-18-5-4-9-30-18/h2-3,6-7,11,14,18H,4-5,8-10,13,15H2,1H3,(H,24,27)(H,25,28)/b16-11+/t18-/m0/s1.
What are the key properties of (E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 410.47 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 40502977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).