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

C23H26Cl3N5O2 — CID 20795142

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)Nc1ccc(NCCN(C)C)nc1.Cl
InChIInChI=1S/C23H25Cl2N5O2.ClH/c1-30(2)10-9-26-22-8-7-17(14-27-22)29-23(31)21(32-3)6-4-5-16-11-15-12-18(24)19(25)13-20(15)28-16;/h4-8,11-14,28H,9-10H2,1-3H3,(H,26,27)(H,29,31);1H/b5-4+,21-6-;
InChIKeyMNAPCFXBOUTWRE-QNLABDDISA-N
MW510.85 g/mol
LogP5.45
Rot. Bonds9

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

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride (PubChem CID 20795142) has the molecular formula C23H26Cl3N5O2 and a molecular weight of 510.85 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride.

Molecular Properties

Compound Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride
PubChem CID20795142
Molecular FormulaC23H26Cl3N5O2
Molecular Weight510.85 g/mol
Exact Mass509.12
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)Nc1ccc(NCCN(C)C)nc1.Cl
InChIInChI=1S/C23H25Cl2N5O2.ClH/c1-30(2)10-9-26-22-8-7-17(14-27-22)29-23(31)21(32-3)6-4-5-16-11-15-12-18(24)19(25)13-20(15)28-16;/h4-8,11-14,28H,9-10H2,1-3H3,(H,26,27)(H,29,31);1H/b5-4+,21-6-;
InChIKeyMNAPCFXBOUTWRE-QNLABDDISA-N
XLogP5.45
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.85
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride?
The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride (CID 20795142) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride.
What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride?
The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)Nc1ccc(NCCN(C)C)nc1.Cl.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride?
The InChIKey is MNAPCFXBOUTWRE-QNLABDDISA-N. The full InChI is InChI=1S/C23H25Cl2N5O2.ClH/c1-30(2)10-9-26-22-8-7-17(14-27-22)29-23(31)21(32-3)6-4-5-16-11-15-12-18(24)19(25)13-20(15)28-16;/h4-8,11-14,28H,9-10H2,1-3H3,(H,26,27)(H,29,31);1H/b5-4+,21-6-;.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride has a molecular weight of 510.85 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-methoxypenta-2,4-dienamide;hydrochloride is sourced from PubChem (CID 20795142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).