(3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one

C38H39Cl2N5O2 — CID 169298824

IUPAC(3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)C(C)[C@@H](Cl)N(c2cn(C)c4ccccc24)C3=O)cc(C)c1Cl
InChIInChI=1S/C38H39Cl2N5O2/c1-21-18-26(19-22(2)34(21)39)47-17-11-15-28-27-13-10-14-30(33-23(3)41-43(7)24(33)4)35(27)44-25(5)37(40)45(38(46)36(28)44)32-20-42(6)31-16-9-8-12-29(31)32/h8-10,12-14,16,18-20,25,37H,11,15,17H2,1-7H3/t25?,37-/m0/s1
InChIKeyGILJUKIKSPDOGQ-KLRSRVOOSA-N
MW668.67 g/mol
LogP9.22
Rot. Bonds7

About (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one

(3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (PubChem CID 169298824) has the molecular formula C38H39Cl2N5O2 and a molecular weight of 668.67 g/mol. Its IUPAC name is (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name(3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
PubChem CID169298824
Molecular FormulaC38H39Cl2N5O2
Molecular Weight668.67 g/mol
Exact Mass667.25
IUPAC Name(3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)C(C)[C@@H](Cl)N(c2cn(C)c4ccccc24)C3=O)cc(C)c1Cl
InChIInChI=1S/C38H39Cl2N5O2/c1-21-18-26(19-22(2)34(21)39)47-17-11-15-28-27-13-10-14-30(33-23(3)41-43(7)24(33)4)35(27)44-25(5)37(40)45(38(46)36(28)44)32-20-42(6)31-16-9-8-12-29(31)32/h8-10,12-14,16,18-20,25,37H,11,15,17H2,1-7H3/t25?,37-/m0/s1
InChIKeyGILJUKIKSPDOGQ-KLRSRVOOSA-N
XLogP9.22
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.67
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?
The IUPAC name of (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (CID 169298824) is (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)C(C)[C@@H](Cl)N(c2cn(C)c4ccccc24)C3=O)cc(C)c1Cl.
What is the InChIKey of (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?
The InChIKey is GILJUKIKSPDOGQ-KLRSRVOOSA-N. The full InChI is InChI=1S/C38H39Cl2N5O2/c1-21-18-26(19-22(2)34(21)39)47-17-11-15-28-27-13-10-14-30(33-23(3)41-43(7)24(33)4)35(27)44-25(5)37(40)45(38(46)36(28)44)32-20-42(6)31-16-9-8-12-29(31)32/h8-10,12-14,16,18-20,25,37H,11,15,17H2,1-7H3/t25?,37-/m0/s1.
What are the key properties of (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?
(3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one has a molecular weight of 668.67 g/mol, XLogP of 9.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 169298824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).