4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid

C36H38Cl2N4O3 — CID 163604726

About 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid

4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid (PubChem CID 163604726) has the molecular formula C36H38Cl2N4O3 and a molecular weight of 645.63 g/mol. Its IUPAC name is 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid
• PubChem CID: 163604726
• Molecular Formula: C36H38Cl2N4O3
• Molecular Weight: 645.63 g/mol
• Exact Mass: 644.23
• IUPAC Name: 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(c2ccc(C(=O)O)cc2)C3)cc(C)c1Cl
• InChI: InChI=1S/C36H38Cl2N4O3/c1-20-16-27(17-21(2)34(20)38)45-15-7-8-28-29-13-14-30(37)33(32-23(4)39-40(6)24(32)5)35(29)42-18-22(3)41(19-31(28)42)26-11-9-25(10-12-26)36(43)44/h9-14,16-17,22H,7-8,15,18-19H2,1-6H3,(H,43,44)/t22-/m1/s1
• InChIKey: HATBPTCOARTENT-JOCHJYFZSA-N
• XLogP: 8.70
• TPSA: 72.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.63
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid?

The IUPAC name of 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid (CID 163604726) is 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid.

What is the SMILES notation for 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid?

The canonical SMILES for 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(c2ccc(C(=O)O)cc2)C3)cc(C)c1Cl.

What is the InChIKey of 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid?

The InChIKey is HATBPTCOARTENT-JOCHJYFZSA-N. The full InChI is InChI=1S/C36H38Cl2N4O3/c1-20-16-27(17-21(2)34(20)38)45-15-7-8-28-29-13-14-30(37)33(32-23(4)39-40(6)24(32)5)35(29)42-18-22(3)41(19-31(28)42)26-11-9-25(10-12-26)36(43)44/h9-14,16-17,22H,7-8,15,18-19H2,1-6H3,(H,43,44)/t22-/m1/s1.

What are the key properties of 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid?

4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid has a molecular weight of 645.63 g/mol, XLogP of 8.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid is sourced from PubChem (CID 163604726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).