8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane

C41H44Cl2N4O4 — CID 145364076

About 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane

8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane (PubChem CID 145364076) has the molecular formula C41H44Cl2N4O4 and a molecular weight of 727.73 g/mol. Its IUPAC name is 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane
• PubChem CID: 145364076
• Molecular Formula: C41H44Cl2N4O4
• Molecular Weight: 727.73 g/mol
• Exact Mass: 726.27
• IUPAC Name: 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane
• SMILES: CC.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)N(C2=CCCc4ccc(C(=O)O)cc42)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C39H38Cl2N4O4.C2H6/c1-20-17-27(18-21(2)35(20)41)49-16-8-10-28-29-14-15-31(40)34(33-22(3)42-43(6)23(33)4)36(29)45-24(5)44(38(46)37(28)45)32-11-7-9-25-12-13-26(39(47)48)19-30(25)32;1-2/h11-15,17-19,24H,7-10,16H2,1-6H3,(H,47,48);1-2H3/t24-;/m1./s1
• InChIKey: KYJIYAWPRGKUPM-GJFSDDNBSA-N
• XLogP: 10.28
• TPSA: 89.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.73
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane?

The IUPAC name of 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane (CID 145364076) is 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane.

What is the SMILES notation for 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane?

The canonical SMILES for 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane is CC.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)N(C2=CCCc4ccc(C(=O)O)cc42)C3=O)cc(C)c1Cl.

What is the InChIKey of 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane?

The InChIKey is KYJIYAWPRGKUPM-GJFSDDNBSA-N. The full InChI is InChI=1S/C39H38Cl2N4O4.C2H6/c1-20-17-27(18-21(2)35(20)41)49-16-8-10-28-29-14-15-31(40)34(33-22(3)42-43(6)23(33)4)36(29)45-24(5)44(38(46)37(28)45)32-11-7-9-25-12-13-26(39(47)48)19-30(25)32;1-2/h11-15,17-19,24H,7-10,16H2,1-6H3,(H,47,48);1-2H3/t24-;/m1./s1.

What are the key properties of 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane?

8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane has a molecular weight of 727.73 g/mol, XLogP of 10.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane is sourced from PubChem (CID 145364076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).