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

C28H32Cl2N4O2 — CID 44533380

IUPAC(2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-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)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H32Cl2N4O2/c1-36-27(10-5-9-23-17-22-18-24(29)25(30)19-26(22)32-23)28(35)31-11-6-12-33-13-15-34(16-14-33)20-21-7-3-2-4-8-21/h2-5,7-10,17-19,32H,6,11-16,20H2,1H3,(H,31,35)/b9-5+,27-10-
InChIKeySMAYZCZQKATJKP-MOAIHYDFSA-N
MW527.50 g/mol
LogP5.34
Rot. Bonds10

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

(2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (PubChem CID 44533380) has the molecular formula C28H32Cl2N4O2 and a molecular weight of 527.50 g/mol. Its IUPAC name is (2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
PubChem CID44533380
Molecular FormulaC28H32Cl2N4O2
Molecular Weight527.50 g/mol
Exact Mass526.19
IUPAC Name(2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-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)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H32Cl2N4O2/c1-36-27(10-5-9-23-17-22-18-24(29)25(30)19-26(22)32-23)28(35)31-11-6-12-33-13-15-34(16-14-33)20-21-7-3-2-4-8-21/h2-5,7-10,17-19,32H,6,11-16,20H2,1H3,(H,31,35)/b9-5+,27-10-
InChIKeySMAYZCZQKATJKP-MOAIHYDFSA-N
XLogP5.34
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The IUPAC name of (2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (CID 44533380) is (2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-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)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The InChIKey is SMAYZCZQKATJKP-MOAIHYDFSA-N. The full InChI is InChI=1S/C28H32Cl2N4O2/c1-36-27(10-5-9-23-17-22-18-24(29)25(30)19-26(22)32-23)28(35)31-11-6-12-33-13-15-34(16-14-33)20-21-7-3-2-4-8-21/h2-5,7-10,17-19,32H,6,11-16,20H2,1H3,(H,31,35)/b9-5+,27-10-.
What are the key properties of (2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
(2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide has a molecular weight of 527.50 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 44533380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).