(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride

C21H28Cl3N3O2 — CID 44533109

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride
SMILESCCN(CC)CCCNC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OC.Cl
InChIInChI=1S/C21H27Cl2N3O2.ClH/c1-4-26(5-2)11-7-10-24-21(27)20(28-3)9-6-8-16-12-15-13-17(22)18(23)14-19(15)25-16;/h6,8-9,12-14,25H,4-5,7,10-11H2,1-3H3,(H,24,27);1H/b8-6+,20-9-;
InChIKeyUDNKAAMVLXMHSC-UFFWMGIVSA-N
MW460.83 g/mol
LogP5.29
Rot. Bonds10

About (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride (PubChem CID 44533109) has the molecular formula C21H28Cl3N3O2 and a molecular weight of 460.83 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride.

Molecular Properties

Compound Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride
PubChem CID44533109
Molecular FormulaC21H28Cl3N3O2
Molecular Weight460.83 g/mol
Exact Mass459.12
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride
SMILESCCN(CC)CCCNC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OC.Cl
InChIInChI=1S/C21H27Cl2N3O2.ClH/c1-4-26(5-2)11-7-10-24-21(27)20(28-3)9-6-8-16-12-15-13-17(22)18(23)14-19(15)25-16;/h6,8-9,12-14,25H,4-5,7,10-11H2,1-3H3,(H,24,27);1H/b8-6+,20-9-;
InChIKeyUDNKAAMVLXMHSC-UFFWMGIVSA-N
XLogP5.29
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.83
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(s)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666990
(2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethyl piperidin-4-yl)-2,4-pentadienamide
CID 9890618
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide
CID 9979752
(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide
CID 11510991
(2Z,4E)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
CID 22397580
(2Z,4Z)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide
CID 44346597
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)penta-2,4-dienamide
CID 9803809
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide
CID 10388191
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(diethylamino)ethyl]-2-methoxypenta-2,4-dienamide
CID 44533114
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide
CID 44533166
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide
CID 44533167
(2Z,4E)-N-[3-(1-adamantylamino)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
CID 44533188

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride?
The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride (CID 44533109) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride.
What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride?
The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride is CCN(CC)CCCNC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OC.Cl.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride?
The InChIKey is UDNKAAMVLXMHSC-UFFWMGIVSA-N. The full InChI is InChI=1S/C21H27Cl2N3O2.ClH/c1-4-26(5-2)11-7-10-24-21(27)20(28-3)9-6-8-16-12-15-13-17(22)18(23)14-19(15)25-16;/h6,8-9,12-14,25H,4-5,7,10-11H2,1-3H3,(H,24,27);1H/b8-6+,20-9-;.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride has a molecular weight of 460.83 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide;hydrochloride is sourced from PubChem (CID 44533109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).