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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-2-carboxylic acid

C45H48Cl2N6O6 — CID 174110033

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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-2-carboxylic acid (PubChem CID 174110033) has the molecular formula C45H48Cl2N6O6 and a molecular weight of 839.82 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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-2-carboxylic acid
• PubChem CID: 174110033
• Molecular Formula: C45H48Cl2N6O6
• Molecular Weight: 839.82 g/mol
• Exact Mass: 838.30
• 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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-2-carboxylic acid
• SMILES: Cc1ccc2c(c1)c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C1=O)c(C(=O)O)n2CC(=O)N1CCOCC1
• InChI: InChI=1S/C45H48Cl2N6O6/c1-24-10-13-35-33(19-24)41(43(45(56)57)51(35)23-36(54)50-14-17-58-18-15-50)52-22-27(4)53-40-32(11-12-34(46)38(40)37-28(5)48-49(7)29(37)6)31(42(53)44(52)55)9-8-16-59-30-20-25(2)39(47)26(3)21-30/h10-13,19-21,27H,8-9,14-18,22-23H2,1-7H3,(H,56,57)/t27-/m1/s1
• InChIKey: QXJLOYAUDGOWEQ-HHHXNRCGSA-N
• XLogP: 8.64
• TPSA: 124.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.82
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-2-carboxylic acid (CID 174110033) 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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-2-carboxylic acid is Cc1ccc2c(c1)c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C1=O)c(C(=O)O)n2CC(=O)N1CCOCC1.

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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-2-carboxylic acid?

The InChIKey is QXJLOYAUDGOWEQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C45H48Cl2N6O6/c1-24-10-13-35-33(19-24)41(43(45(56)57)51(35)23-36(54)50-14-17-58-18-15-50)52-22-27(4)53-40-32(11-12-34(46)38(40)37-28(5)48-49(7)29(37)6)31(42(53)44(52)55)9-8-16-59-30-20-25(2)39(47)26(3)21-30/h10-13,19-21,27H,8-9,14-18,22-23H2,1-7H3,(H,56,57)/t27-/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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-2-carboxylic acid has a molecular weight of 839.82 g/mol, XLogP of 8.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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]-5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-2-carboxylic acid is sourced from PubChem (CID 174110033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).