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

C30H34Cl2N4O2 — CID 166730706

IUPAC7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCCC1Cn2c(c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c32)C(=O)N1
InChIInChI=1S/C30H34Cl2N4O2/c1-7-20-15-36-28-23(10-11-24(31)26(28)25-18(4)34-35(6)19(25)5)22(29(36)30(37)33-20)9-8-12-38-21-13-16(2)27(32)17(3)14-21/h10-11,13-14,20H,7-9,12,15H2,1-6H3,(H,33,37)
InChIKeyXHXJWCRYCZETOJ-UHFFFAOYSA-N
MW553.53 g/mol
LogP7.12
Rot. Bonds7

About 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-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]-3-ethyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 166730706) has the molecular formula C30H34Cl2N4O2 and a molecular weight of 553.53 g/mol. Its IUPAC name is 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-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]-3-ethyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
PubChem CID166730706
Molecular FormulaC30H34Cl2N4O2
Molecular Weight553.53 g/mol
Exact Mass552.21
IUPAC Name7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCCC1Cn2c(c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c32)C(=O)N1
InChIInChI=1S/C30H34Cl2N4O2/c1-7-20-15-36-28-23(10-11-24(31)26(28)25-18(4)34-35(6)19(25)5)22(29(36)30(37)33-20)9-8-12-38-21-13-16(2)27(32)17(3)14-21/h10-11,13-14,20H,7-9,12,15H2,1-6H3,(H,33,37)
InChIKeyXHXJWCRYCZETOJ-UHFFFAOYSA-N
XLogP7.12
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 57.12
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]-3-ethyl-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]-3-ethyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (CID 166730706) is 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-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]-3-ethyl-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]-3-ethyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is CCC1Cn2c(c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c32)C(=O)N1.
What is the InChIKey of 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The InChIKey is XHXJWCRYCZETOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O2/c1-7-20-15-36-28-23(10-11-24(31)26(28)25-18(4)34-35(6)19(25)5)22(29(36)30(37)33-20)9-8-12-38-21-13-16(2)27(32)17(3)14-21/h10-11,13-14,20H,7-9,12,15H2,1-6H3,(H,33,37).
What are the key properties of 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-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]-3-ethyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 553.53 g/mol, XLogP of 7.12, 7 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]-3-ethyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 166730706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).