6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane

C40H46Cl3N5O4 — CID 145363393

About 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane

6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane (PubChem CID 145363393) has the molecular formula C40H46Cl3N5O4 and a molecular weight of 767.20 g/mol. Its IUPAC name is 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane
• PubChem CID: 145363393
• Molecular Formula: C40H46Cl3N5O4
• Molecular Weight: 767.20 g/mol
• Exact Mass: 765.26
• IUPAC Name: 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane
• SMILES: CC.Cc1cc(OCCC/C(=C\c2cn(C)c3cc(Cl)c(C(=O)O)cc23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2NCCNC=O)cc(C)c1Cl
• InChI: InChI=1S/C38H40Cl3N5O4.C2H6/c1-21-14-27(15-22(2)36(21)41)50-13-7-8-25(16-26-19-45(5)33-18-32(40)30(38(48)49)17-29(26)33)28-9-10-31(39)35(37(28)43-12-11-42-20-47)34-23(3)44-46(6)24(34)4;1-2/h9-10,14-20,43H,7-8,11-13H2,1-6H3,(H,42,47)(H,48,49);1-2H3/b25-16+
• InChIKey: RZQJRJGFMZAMTR-SRTPWMEPSA-N
• XLogP: 10.05
• TPSA: 110.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.20
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane?

The IUPAC name of 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane (CID 145363393) is 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane.

What is the SMILES notation for 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane?

The canonical SMILES for 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane is CC.Cc1cc(OCCC/C(=C\c2cn(C)c3cc(Cl)c(C(=O)O)cc23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2NCCNC=O)cc(C)c1Cl.

What is the InChIKey of 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane?

The InChIKey is RZQJRJGFMZAMTR-SRTPWMEPSA-N. The full InChI is InChI=1S/C38H40Cl3N5O4.C2H6/c1-21-14-27(15-22(2)36(21)41)50-13-7-8-25(16-26-19-45(5)33-18-32(40)30(38(48)49)17-29(26)33)28-9-10-31(39)35(37(28)43-12-11-42-20-47)34-23(3)44-46(6)24(34)4;1-2/h9-10,14-20,43H,7-8,11-13H2,1-6H3,(H,42,47)(H,48,49);1-2H3/b25-16+;.

What are the key properties of 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane?

6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane has a molecular weight of 767.20 g/mol, XLogP of 10.05, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane is sourced from PubChem (CID 145363393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).