(E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

C22H24N4O4 — CID 122547462

IUPAC(E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(NCCOCCO)o1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H24N4O4/c23-14-17(13-18-5-6-21(30-18)24-9-11-29-12-10-27)22(28)25-8-7-16-15-26-20-4-2-1-3-19(16)20/h1-6,13,15,24,26-27H,7-12H2,(H,25,28)/b17-13+
InChIKeyMHBHYZDTNJMDMY-GHRIWEEISA-N
MW408.46 g/mol
LogP2.45
Rot. Bonds11

About (E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

(E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 122547462) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
PubChem CID122547462
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(NCCOCCO)o1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H24N4O4/c23-14-17(13-18-5-6-21(30-18)24-9-11-29-12-10-27)22(28)25-8-7-16-15-26-20-4-2-1-3-19(16)20/h1-6,13,15,24,26-27H,7-12H2,(H,25,28)/b17-13+
InChIKeyMHBHYZDTNJMDMY-GHRIWEEISA-N
XLogP2.45
TPSA123.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.45
H-Bond Donors ≤ 54
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

methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6106209
2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide
CID 4259459
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 5226150
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
CID 108837168
(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 1142347
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
2-cyano-3-(1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 842168
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 126110777
(Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 124601089
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 5035575

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 122547462) is (E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is N#C/C(=C\c1ccc(NCCOCCO)o1)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The InChIKey is MHBHYZDTNJMDMY-GHRIWEEISA-N. The full InChI is InChI=1S/C22H24N4O4/c23-14-17(13-18-5-6-21(30-18)24-9-11-29-12-10-27)22(28)25-8-7-16-15-26-20-4-2-1-3-19(16)20/h1-6,13,15,24,26-27H,7-12H2,(H,25,28)/b17-13+.
What are the key properties of (E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
(E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 408.46 g/mol, XLogP of 2.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 122547462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).