(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide

C20H16Cl2N4O — CID 108825650

IUPAC(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1c[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H16Cl2N4O/c21-15-5-6-17(22)19(9-15)26-20(27)14(10-23)11-24-8-7-13-12-25-18-4-2-1-3-16(13)18/h1-6,9,11-12,24-25H,7-8H2,(H,26,27)/b14-11-
InChIKeyOLBOSDSLDUDPBR-KAMYIIQDSA-N
MW399.28 g/mol
LogP4.65
Rot. Bonds6

About (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide

(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide (PubChem CID 108825650) has the molecular formula C20H16Cl2N4O and a molecular weight of 399.28 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
PubChem CID108825650
Molecular FormulaC20H16Cl2N4O
Molecular Weight399.28 g/mol
Exact Mass398.07
IUPAC Name(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1c[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H16Cl2N4O/c21-15-5-6-17(22)19(9-15)26-20(27)14(10-23)11-24-8-7-13-12-25-18-4-2-1-3-16(13)18/h1-6,9,11-12,24-25H,7-8H2,(H,26,27)/b14-11-
InChIKeyOLBOSDSLDUDPBR-KAMYIIQDSA-N
XLogP4.65
TPSA80.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
CID 108843085
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825474
(Z)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829740
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108825406
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(pentylamino)prop-2-enamide
CID 108825527
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide
CID 108825426
2-(2,5-dichloroanilino)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 109002516
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
CID 108837168
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855126
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824592
N-(2,5-dichlorophenyl)-6-[2-(1H-indol-3-yl)ethylamino]pyrimidine-4-carboxamide
CID 166596732
(Z)-N-(4-amino-2-chlorophenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108859883

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide (CID 108825650) is (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide is N#C/C(=C/NCCc1c[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide?
The InChIKey is OLBOSDSLDUDPBR-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H16Cl2N4O/c21-15-5-6-17(22)19(9-15)26-20(27)14(10-23)11-24-8-7-13-12-25-18-4-2-1-3-16(13)18/h1-6,9,11-12,24-25H,7-8H2,(H,26,27)/b14-11-.
What are the key properties of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide?
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide has a molecular weight of 399.28 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108825650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).