(2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide

C27H30Cl2N4O2 — CID 44533665

IUPAC(2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CCN(CCNc2ccccc2)CC1
InChIInChI=1S/C27H30Cl2N4O2/c1-35-26(9-5-8-22-16-19-17-23(28)24(29)18-25(19)31-22)27(34)32-21-10-13-33(14-11-21)15-12-30-20-6-3-2-4-7-20/h2-9,16-18,21,30-31H,10-15H2,1H3,(H,32,34)/b8-5+,26-9-
InChIKeyBXQKYIJOGSSDIB-MMURTEQHSA-N
MW513.47 g/mol
LogP5.71
Rot. Bonds9

About (2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide

(2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (PubChem CID 44533665) has the molecular formula C27H30Cl2N4O2 and a molecular weight of 513.47 g/mol. Its IUPAC name is (2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
PubChem CID44533665
Molecular FormulaC27H30Cl2N4O2
Molecular Weight513.47 g/mol
Exact Mass512.17
IUPAC Name(2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CCN(CCNc2ccccc2)CC1
InChIInChI=1S/C27H30Cl2N4O2/c1-35-26(9-5-8-22-16-19-17-23(28)24(29)18-25(19)31-22)27(34)32-21-10-13-33(14-11-21)15-12-30-20-6-3-2-4-7-20/h2-9,16-18,21,30-31H,10-15H2,1H3,(H,32,34)/b8-5+,26-9-
InChIKeyBXQKYIJOGSSDIB-MMURTEQHSA-N
XLogP5.71
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The IUPAC name of (2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (CID 44533665) is (2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CCN(CCNc2ccccc2)CC1.
What is the InChIKey of (2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The InChIKey is BXQKYIJOGSSDIB-MMURTEQHSA-N. The full InChI is InChI=1S/C27H30Cl2N4O2/c1-35-26(9-5-8-22-16-19-17-23(28)24(29)18-25(19)31-22)27(34)32-21-10-13-33(14-11-21)15-12-30-20-6-3-2-4-7-20/h2-9,16-18,21,30-31H,10-15H2,1H3,(H,32,34)/b8-5+,26-9-.
What are the key properties of (2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
(2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide has a molecular weight of 513.47 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[1-(2-anilinoethyl)piperidin-4-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 44533665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).