2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide

C22H22N4O4 — CID 3143635

IUPAC2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)C(C#N)=Cc1cn(CC(=O)NCc2ccco2)c2ccccc12
InChIInChI=1S/C22H22N4O4/c1-29-10-8-24-22(28)16(12-23)11-17-14-26(20-7-3-2-6-19(17)20)15-21(27)25-13-18-5-4-9-30-18/h2-7,9,11,14H,8,10,13,15H2,1H3,(H,24,28)(H,25,27)
InChIKeyRNFJEQIACXIKBK-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.22
Rot. Bonds9

About 2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide

2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 3143635) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
PubChem CID3143635
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)C(C#N)=Cc1cn(CC(=O)NCc2ccco2)c2ccccc12
InChIInChI=1S/C22H22N4O4/c1-29-10-8-24-22(28)16(12-23)11-17-14-26(20-7-3-2-6-19(17)20)15-21(27)25-13-18-5-4-9-30-18/h2-7,9,11,14H,8,10,13,15H2,1H3,(H,24,28)(H,25,27)
InChIKeyRNFJEQIACXIKBK-UHFFFAOYSA-N
XLogP2.22
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.22
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

(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 1140614
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 1140649
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-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 40502977
(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-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
2-(3-benzoylindol-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 1089001
N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 3801482
(E)-2-cyano-N-(furan-2-ylmethyl)-3-(2-iodophenyl)prop-2-enamide
CID 2688552
3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3437484

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide (CID 3143635) is 2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)C(C#N)=Cc1cn(CC(=O)NCc2ccco2)c2ccccc12.
What is the InChIKey of 2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is RNFJEQIACXIKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-29-10-8-24-22(28)16(12-23)11-17-14-26(20-7-3-2-6-19(17)20)15-21(27)25-13-18-5-4-9-30-18/h2-7,9,11,14H,8,10,13,15H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 406.44 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 3143635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).