7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

C28H30Cl2N4O2 — CID 118394619

IUPAC7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCNC3=O)cc(C)c1Cl
InChIInChI=1S/C28H30Cl2N4O2/c1-15-13-19(14-16(2)25(15)30)36-12-6-7-20-21-8-9-22(29)24(23-17(3)32-33(5)18(23)4)26(21)34-11-10-31-28(35)27(20)34/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,31,35)
InChIKeySKZRLKLCHRPYDV-UHFFFAOYSA-N
MW525.48 g/mol
LogP6.34
Rot. Bonds6

About 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 118394619) has the molecular formula C28H30Cl2N4O2 and a molecular weight of 525.48 g/mol. Its IUPAC name is 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
PubChem CID118394619
Molecular FormulaC28H30Cl2N4O2
Molecular Weight525.48 g/mol
Exact Mass524.17
IUPAC Name7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCNC3=O)cc(C)c1Cl
InChIInChI=1S/C28H30Cl2N4O2/c1-15-13-19(14-16(2)25(15)30)36-12-6-7-20-21-8-9-22(29)24(23-17(3)32-33(5)18(23)4)26(21)34-11-10-31-28(35)27(20)34/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,31,35)
InChIKeySKZRLKLCHRPYDV-UHFFFAOYSA-N
XLogP6.34
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.48
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The IUPAC name of 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (CID 118394619) is 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The canonical SMILES for 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCNC3=O)cc(C)c1Cl.
What is the InChIKey of 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The InChIKey is SKZRLKLCHRPYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O2/c1-15-13-19(14-16(2)25(15)30)36-12-6-7-20-21-8-9-22(29)24(23-17(3)32-33(5)18(23)4)26(21)34-11-10-31-28(35)27(20)34/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,31,35).
What are the key properties of 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 525.48 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 118394619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).