3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide

C44H49Cl2N7O3 — CID 137376224

IUPAC3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(CCN6CCCC6)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(N)=O)cc24)C3=O)cc(C)c1Cl
InChIInChI=1S/C44H49Cl2N7O3/c1-25-20-31(21-26(2)40(25)46)56-19-9-10-32-33-12-13-35(45)39(38-28(4)48-52(29(38)5)18-17-50-15-7-8-16-50)41(33)53-27(3)23-51(44(55)42(32)53)37-24-49(6)36-14-11-30(43(47)54)22-34(36)37/h11-14,20-22,24,27H,7-10,15-19,23H2,1-6H3,(H2,47,54)/t27-/m1/s1
InChIKeyGKNAVAGMMHQRMY-HHHXNRCGSA-N
MW794.83 g/mol
LogP8.96
Rot. Bonds11

About 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide

3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide (PubChem CID 137376224) has the molecular formula C44H49Cl2N7O3 and a molecular weight of 794.83 g/mol. Its IUPAC name is 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide.

Molecular Properties

Compound Name3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide
PubChem CID137376224
Molecular FormulaC44H49Cl2N7O3
Molecular Weight794.83 g/mol
Exact Mass793.33
IUPAC Name3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(CCN6CCCC6)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(N)=O)cc24)C3=O)cc(C)c1Cl
InChIInChI=1S/C44H49Cl2N7O3/c1-25-20-31(21-26(2)40(25)46)56-19-9-10-32-33-12-13-35(45)39(38-28(4)48-52(29(38)5)18-17-50-15-7-8-16-50)41(33)53-27(3)23-51(44(55)42(32)53)37-24-49(6)36-14-11-30(43(47)54)22-34(36)37/h11-14,20-22,24,27H,7-10,15-19,23H2,1-6H3,(H2,47,54)/t27-/m1/s1
InChIKeyGKNAVAGMMHQRMY-HHHXNRCGSA-N
XLogP8.96
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.83
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide?
The IUPAC name of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide (CID 137376224) is 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide.
What is the SMILES notation for 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide?
The canonical SMILES for 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(CCN6CCCC6)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(N)=O)cc24)C3=O)cc(C)c1Cl.
What is the InChIKey of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide?
The InChIKey is GKNAVAGMMHQRMY-HHHXNRCGSA-N. The full InChI is InChI=1S/C44H49Cl2N7O3/c1-25-20-31(21-26(2)40(25)46)56-19-9-10-32-33-12-13-35(45)39(38-28(4)48-52(29(38)5)18-17-50-15-7-8-16-50)41(33)53-27(3)23-51(44(55)42(32)53)37-24-49(6)36-14-11-30(43(47)54)22-34(36)37/h11-14,20-22,24,27H,7-10,15-19,23H2,1-6H3,(H2,47,54)/t27-/m1/s1.
What are the key properties of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide?
3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide has a molecular weight of 794.83 g/mol, XLogP of 8.96, 11 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]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide is sourced from PubChem (CID 137376224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).