7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane

C52H52Cl2N6O5 — CID 145363817

About 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane

7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane (PubChem CID 145363817) has the molecular formula C52H52Cl2N6O5 and a molecular weight of 911.93 g/mol. Its IUPAC name is 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane
• PubChem CID: 145363817
• Molecular Formula: C52H52Cl2N6O5
• Molecular Weight: 911.93 g/mol
• Exact Mass: 910.34
• IUPAC Name: 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane
• SMILES: CC.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(c2cc(OCc4ccccc4)cc4cc(C(=O)O)n(Cc5ccccn5)c24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C50H46Cl2N6O5.C2H6/c1-29-22-36(23-30(2)45(29)52)62-21-11-15-38-39-16-17-40(51)44(43-31(3)54-55(5)32(43)4)47(39)57-20-19-56(49(59)48(38)57)41-26-37(63-28-33-12-7-6-8-13-33)24-34-25-42(50(60)61)58(46(34)41)27-35-14-9-10-18-53-35;1-2/h6-10,12-14,16-18,22-26H,11,15,19-21,27-28H2,1-5H3,(H,60,61);1-2H3
• InChIKey: CXTOWBHKNLLBCF-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 116.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.93
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane?

The IUPAC name of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane (CID 145363817) is 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane.

What is the SMILES notation for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane?

The canonical SMILES for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane is CC.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(c2cc(OCc4ccccc4)cc4cc(C(=O)O)n(Cc5ccccn5)c24)C3=O)cc(C)c1Cl.

What is the InChIKey of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane?

The InChIKey is CXTOWBHKNLLBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46Cl2N6O5.C2H6/c1-29-22-36(23-30(2)45(29)52)62-21-11-15-38-39-16-17-40(51)44(43-31(3)54-55(5)32(43)4)47(39)57-20-19-56(49(59)48(38)57)41-26-37(63-28-33-12-7-6-8-13-33)24-34-25-42(50(60)61)58(46(34)41)27-35-14-9-10-18-53-35;1-2/h6-10,12-14,16-18,22-26H,11,15,19-21,27-28H2,1-5H3,(H,60,61);1-2H3.

What are the key properties of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane?

7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane has a molecular weight of 911.93 g/mol, XLogP of 11.96, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane is sourced from PubChem (CID 145363817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).