(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

C22H20ClN3O2 — CID 126110777

IUPAC(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESCCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H20ClN3O2/c1-2-28-21-8-7-18(23)12-16(21)11-17(13-24)22(27)25-10-9-15-14-26-20-6-4-3-5-19(15)20/h3-8,11-12,14,26H,2,9-10H2,1H3,(H,25,27)/b17-11-
InChIKeyISVMPYFBCSGYAN-BOPFTXTBSA-N
MW393.87 g/mol
LogP4.49
Rot. Bonds7

About (Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 126110777) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
PubChem CID126110777
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESCCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H20ClN3O2/c1-2-28-21-8-7-18(23)12-16(21)11-17(13-24)22(27)25-10-9-15-14-26-20-6-4-3-5-19(15)20/h3-8,11-12,14,26H,2,9-10H2,1H3,(H,25,27)/b17-11-
InChIKeyISVMPYFBCSGYAN-BOPFTXTBSA-N
XLogP4.49
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 3144057
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3804520
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 4318087
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 5226150
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 5035575
2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1276415
3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 21214485
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide
CID 4259459
3,4-diethoxy-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645310

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 126110777) is (Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is CCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The InChIKey is ISVMPYFBCSGYAN-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-2-28-21-8-7-18(23)12-16(21)11-17(13-24)22(27)25-10-9-15-14-26-20-6-4-3-5-19(15)20/h3-8,11-12,14,26H,2,9-10H2,1H3,(H,25,27)/b17-11-.
What are the key properties of (Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 393.87 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 126110777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).