7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde

C41H41Cl2N5O4 — CID 145363994

About 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde

7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde (PubChem CID 145363994) has the molecular formula C41H41Cl2N5O4 and a molecular weight of 738.72 g/mol. Its IUPAC name is 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde.

Molecular Properties

• Compound Name: 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde
• PubChem CID: 145363994
• Molecular Formula: C41H41Cl2N5O4
• Molecular Weight: 738.72 g/mol
• Exact Mass: 737.25
• IUPAC Name: 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde
• SMILES: C=C(O)c1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(c1)cc(C=O)n2C
• InChI: InChI=1S/C41H41Cl2N5O4/c1-21-14-30(15-22(2)37(21)43)52-13-9-10-31-32-11-12-33(42)36(35-24(4)44-46(8)25(35)5)39(32)48-23(3)19-47(41(51)40(31)48)34-18-27(26(6)50)16-28-17-29(20-49)45(7)38(28)34/h11-12,14-18,20,23,50H,6,9-10,13,19H2,1-5,7-8H3/t23-/m1/s1
• InChIKey: YFFJEBOZGDJPSA-HSZRJFAPSA-N
• XLogP: 9.65
• TPSA: 94.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.72
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde?

The IUPAC name of 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde (CID 145363994) is 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde.

What is the SMILES notation for 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde?

The canonical SMILES for 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde is C=C(O)c1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(c1)cc(C=O)n2C.

What is the InChIKey of 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde?

The InChIKey is YFFJEBOZGDJPSA-HSZRJFAPSA-N. The full InChI is InChI=1S/C41H41Cl2N5O4/c1-21-14-30(15-22(2)37(21)43)52-13-9-10-31-32-11-12-33(42)36(35-24(4)44-46(8)25(35)5)39(32)48-23(3)19-47(41(51)40(31)48)34-18-27(26(6)50)16-28-17-29(20-49)45(7)38(28)34/h11-12,14-18,20,23,50H,6,9-10,13,19H2,1-5,7-8H3/t23-/m1/s1.

What are the key properties of 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde?

7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde has a molecular weight of 738.72 g/mol, XLogP of 9.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(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-(1-hydroxyethenyl)-1-methylindole-2-carbaldehyde is sourced from PubChem (CID 145363994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).