(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

C22H20ClN3O3 — CID 1133291

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)cc(Cl)c1OC
InChIInChI=1S/C22H20ClN3O3/c1-28-20-11-14(10-18(23)21(20)29-2)9-16(12-24)22(27)25-8-7-15-13-26-19-6-4-3-5-17(15)19/h3-6,9-11,13,26H,7-8H2,1-2H3,(H,25,27)/b16-9+
InChIKeyATNOWXNBELDGQG-CXUHLZMHSA-N
MW409.87 g/mol
LogP4.10
Rot. Bonds7

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 1133291) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
PubChem CID1133291
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)cc(Cl)c1OC
InChIInChI=1S/C22H20ClN3O3/c1-28-20-11-14(10-18(23)21(20)29-2)9-16(12-24)22(27)25-8-7-15-13-26-19-6-4-3-5-17(15)19/h3-6,9-11,13,26H,7-8H2,1-2H3,(H,25,27)/b16-9+
InChIKeyATNOWXNBELDGQG-CXUHLZMHSA-N
XLogP4.10
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
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'}

Analyze (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide with MolForge

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Related Compounds

3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3705954
(Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 25251031
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3804520
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523
methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 3144057
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide
CID 4259459
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 30831570
(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 126110777
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 124532221
3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3672473

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 1133291) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The InChIKey is ATNOWXNBELDGQG-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-28-20-11-14(10-18(23)21(20)29-2)9-16(12-24)22(27)25-8-7-15-13-26-19-6-4-3-5-17(15)19/h3-6,9-11,13,26H,7-8H2,1-2H3,(H,25,27)/b16-9+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 409.87 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 1133291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).