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

C35H37Cl2N5O4 — CID 44534005

IUPAC(2Z,4E)-N-[3-[4-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-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(c2cccc(OCC(=O)Nc3ccccc3)c2)CC1
InChIInChI=1S/C35H37Cl2N5O4/c1-45-33(13-5-10-27-20-25-21-30(36)31(37)23-32(25)39-27)35(44)38-14-7-15-41-16-18-42(19-17-41)28-11-6-12-29(22-28)46-24-34(43)40-26-8-3-2-4-9-26/h2-6,8-13,20-23,39H,7,14-19,24H2,1H3,(H,38,44)(H,40,43)/b10-5+,33-13-
InChIKeyGMOBBLGYRZZKCX-PONGOVJZSA-N
MW662.62 g/mol
LogP6.36
Rot. Bonds13

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

(2Z,4E)-N-[3-[4-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (PubChem CID 44534005) has the molecular formula C35H37Cl2N5O4 and a molecular weight of 662.62 g/mol. Its IUPAC name is (2Z,4E)-N-[3-[4-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-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-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
PubChem CID44534005
Molecular FormulaC35H37Cl2N5O4
Molecular Weight662.62 g/mol
Exact Mass661.22
IUPAC Name(2Z,4E)-N-[3-[4-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-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(c2cccc(OCC(=O)Nc3ccccc3)c2)CC1
InChIInChI=1S/C35H37Cl2N5O4/c1-45-33(13-5-10-27-20-25-21-30(36)31(37)23-32(25)39-27)35(44)38-14-7-15-41-16-18-42(19-17-41)28-11-6-12-29(22-28)46-24-34(43)40-26-8-3-2-4-9-26/h2-6,8-13,20-23,39H,7,14-19,24H2,1H3,(H,38,44)(H,40,43)/b10-5+,33-13-
InChIKeyGMOBBLGYRZZKCX-PONGOVJZSA-N
XLogP6.36
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.62
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-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-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (CID 44534005) is (2Z,4E)-N-[3-[4-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-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-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-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-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-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(c2cccc(OCC(=O)Nc3ccccc3)c2)CC1.
What is the InChIKey of (2Z,4E)-N-[3-[4-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The InChIKey is GMOBBLGYRZZKCX-PONGOVJZSA-N. The full InChI is InChI=1S/C35H37Cl2N5O4/c1-45-33(13-5-10-27-20-25-21-30(36)31(37)23-32(25)39-27)35(44)38-14-7-15-41-16-18-42(19-17-41)28-11-6-12-29(22-28)46-24-34(43)40-26-8-3-2-4-9-26/h2-6,8-13,20-23,39H,7,14-19,24H2,1H3,(H,38,44)(H,40,43)/b10-5+,33-13-.
What are the key properties of (2Z,4E)-N-[3-[4-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
(2Z,4E)-N-[3-[4-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide has a molecular weight of 662.62 g/mol, XLogP of 6.36, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[3-[4-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 44534005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).