4-[(4R)-3-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-methylindole-2-carboxamide

C39H40Cl2N6O3 — CID 169298992

IUPAC4-[(4R)-3-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-methylindole-2-carboxamide
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)[C@H](C)C(Cl)N(c2cccc4c2cc(C(N)=O)n4C)C3=O)cc(C)c1Cl
InChIInChI=1S/C39H40Cl2N6O3/c1-20-17-25(18-21(2)34(20)40)50-16-10-13-27-26-11-8-12-28(33-22(3)43-45(7)23(33)4)35(26)46-24(5)37(41)47(39(49)36(27)46)31-15-9-14-30-29(31)19-32(38(42)48)44(30)6/h8-9,11-12,14-15,17-19,24,37H,10,13,16H2,1-7H3,(H2,42,48)/t24-,37?/m1/s1
InChIKeyHIYSSQLYVOFAIH-ABSAFCAXSA-N
MW711.69 g/mol
LogP8.32
Rot. Bonds8

About 4-[(4R)-3-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-methylindole-2-carboxamide

4-[(4R)-3-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-methylindole-2-carboxamide (PubChem CID 169298992) has the molecular formula C39H40Cl2N6O3 and a molecular weight of 711.69 g/mol. Its IUPAC name is 4-[(4R)-3-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-methylindole-2-carboxamide.

Molecular Properties

Compound Name4-[(4R)-3-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-methylindole-2-carboxamide
PubChem CID169298992
Molecular FormulaC39H40Cl2N6O3
Molecular Weight711.69 g/mol
Exact Mass710.25
IUPAC Name4-[(4R)-3-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-methylindole-2-carboxamide
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)[C@H](C)C(Cl)N(c2cccc4c2cc(C(N)=O)n4C)C3=O)cc(C)c1Cl
InChIInChI=1S/C39H40Cl2N6O3/c1-20-17-25(18-21(2)34(20)40)50-16-10-13-27-26-11-8-12-28(33-22(3)43-45(7)23(33)4)35(26)46-24(5)37(41)47(39(49)36(27)46)31-15-9-14-30-29(31)19-32(38(42)48)44(30)6/h8-9,11-12,14-15,17-19,24,37H,10,13,16H2,1-7H3,(H2,42,48)/t24-,37?/m1/s1
InChIKeyHIYSSQLYVOFAIH-ABSAFCAXSA-N
XLogP8.32
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.69
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-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-methylindole-2-carboxamide?
The IUPAC name of 4-[(4R)-3-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-methylindole-2-carboxamide (CID 169298992) is 4-[(4R)-3-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-methylindole-2-carboxamide.
What is the SMILES notation for 4-[(4R)-3-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-methylindole-2-carboxamide?
The canonical SMILES for 4-[(4R)-3-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-methylindole-2-carboxamide is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)[C@H](C)C(Cl)N(c2cccc4c2cc(C(N)=O)n4C)C3=O)cc(C)c1Cl.
What is the InChIKey of 4-[(4R)-3-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-methylindole-2-carboxamide?
The InChIKey is HIYSSQLYVOFAIH-ABSAFCAXSA-N. The full InChI is InChI=1S/C39H40Cl2N6O3/c1-20-17-25(18-21(2)34(20)40)50-16-10-13-27-26-11-8-12-28(33-22(3)43-45(7)23(33)4)35(26)46-24(5)37(41)47(39(49)36(27)46)31-15-9-14-30-29(31)19-32(38(42)48)44(30)6/h8-9,11-12,14-15,17-19,24,37H,10,13,16H2,1-7H3,(H2,42,48)/t24-,37?/m1/s1.
What are the key properties of 4-[(4R)-3-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-methylindole-2-carboxamide?
4-[(4R)-3-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-methylindole-2-carboxamide has a molecular weight of 711.69 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-3-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-methylindole-2-carboxamide is sourced from PubChem (CID 169298992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).