3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid

C43H45Cl2N5O5 — CID 174110048

About 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid

3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid (PubChem CID 174110048) has the molecular formula C43H45Cl2N5O5 and a molecular weight of 782.77 g/mol. Its IUPAC name is 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid
• PubChem CID: 174110048
• Molecular Formula: C43H45Cl2N5O5
• Molecular Weight: 782.77 g/mol
• Exact Mass: 781.28
• IUPAC Name: 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2c(C(=O)O)n(CC4(C)COC4)c4ccccc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C43H45Cl2N5O5/c1-23-17-28(18-24(2)36(23)45)55-16-10-12-29-30-14-15-32(44)35(34-26(4)46-47(7)27(34)5)37(30)50-25(3)19-48(41(51)39(29)50)38-31-11-8-9-13-33(31)49(40(38)42(52)53)20-43(6)21-54-22-43/h8-9,11,13-15,17-18,25H,10,12,16,19-22H2,1-7H3,(H,52,53)/t25-/m1/s1
• InChIKey: ZRHBYBOZYLHMKI-RUZDIDTESA-N
• XLogP: 9.50
• TPSA: 103.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.77
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid (CID 174110048) is 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid.

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

The canonical SMILES for 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2c(C(=O)O)n(CC4(C)COC4)c4ccccc24)C3=O)cc(C)c1Cl.

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

The InChIKey is ZRHBYBOZYLHMKI-RUZDIDTESA-N. The full InChI is InChI=1S/C43H45Cl2N5O5/c1-23-17-28(18-24(2)36(23)45)55-16-10-12-29-30-14-15-32(44)35(34-26(4)46-47(7)27(34)5)37(30)50-25(3)19-48(41(51)39(29)50)38-31-11-8-9-13-33(31)49(40(38)42(52)53)20-43(6)21-54-22-43/h8-9,11,13-15,17-18,25H,10,12,16,19-22H2,1-7H3,(H,52,53)/t25-/m1/s1.

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

3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid has a molecular weight of 782.77 g/mol, XLogP of 9.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 174110048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).