7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane

C43H57Cl2N5O4 — CID 145363388

About 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane

7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane (PubChem CID 145363388) has the molecular formula C43H57Cl2N5O4 and a molecular weight of 778.87 g/mol. Its IUPAC name is 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane.

Molecular Properties

• Compound Name: 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane
• PubChem CID: 145363388
• Molecular Formula: C43H57Cl2N5O4
• Molecular Weight: 778.87 g/mol
• Exact Mass: 777.38
• IUPAC Name: 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane
• SMILES: C=O.CC.CCOC.CNCCNc1c(/C(=C/c2cccc3cc(C=O)[nH]c23)CCCOc2cc(C)c(Cl)c(C)c2)ccc(Cl)c1-c1c(C)nn(C)c1C
• InChI: InChI=1S/C37H41Cl2N5O2.C3H8O.C2H6.CH2O/c1-22-17-30(18-23(2)35(22)39)46-16-8-11-26(19-27-9-7-10-28-20-29(21-45)42-36(27)28)31-12-13-32(38)34(37(31)41-15-14-40-5)33-24(3)43-44(6)25(33)4;1-3-4-2;2*1-2/h7,9-10,12-13,17-21,40-42H,8,11,14-16H2,1-6H3;3H2,1-2H3;1-2H3;1H2/b26-19+
• InChIKey: FPAGNJZZFQREEZ-NILJKECKSA-N
• XLogP: 10.45
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.87
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane?

The IUPAC name of 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane (CID 145363388) is 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane.

What is the SMILES notation for 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane?

The canonical SMILES for 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane is C=O.CC.CCOC.CNCCNc1c(/C(=C/c2cccc3cc(C=O)[nH]c23)CCCOc2cc(C)c(Cl)c(C)c2)ccc(Cl)c1-c1c(C)nn(C)c1C.

What is the InChIKey of 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane?

The InChIKey is FPAGNJZZFQREEZ-NILJKECKSA-N. The full InChI is InChI=1S/C37H41Cl2N5O2.C3H8O.C2H6.CH2O/c1-22-17-30(18-23(2)35(22)39)46-16-8-11-26(19-27-9-7-10-28-20-29(21-45)42-36(27)28)31-12-13-32(38)34(37(31)41-15-14-40-5)33-24(3)43-44(6)25(33)4;1-3-4-2;2*1-2/h7,9-10,12-13,17-21,40-42H,8,11,14-16H2,1-6H3;3H2,1-2H3;1-2H3;1H2/b26-19+;;;.

What are the key properties of 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane?

7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane has a molecular weight of 778.87 g/mol, XLogP of 10.45, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane is sourced from PubChem (CID 145363388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).