2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole

C27H31ClN2O — CID 68800915

IUPAC2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole
SMILESCOc1ccc2c(c1)cc1n2CCN(CC2=C(c3ccc(Cl)cc3)CCC(C)(C)C2)C1
InChIInChI=1S/C27H31ClN2O/c1-27(2)11-10-25(19-4-6-22(28)7-5-19)21(16-27)17-29-12-13-30-23(18-29)14-20-15-24(31-3)8-9-26(20)30/h4-9,14-15H,10-13,16-18H2,1-3H3
InChIKeyKUDMPDCXSRKQEY-UHFFFAOYSA-N
MW435.01 g/mol
LogP6.78
Rot. Bonds4

About 2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole

2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole (PubChem CID 68800915) has the molecular formula C27H31ClN2O and a molecular weight of 435.01 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole
PubChem CID68800915
Molecular FormulaC27H31ClN2O
Molecular Weight435.01 g/mol
Exact Mass434.21
IUPAC Name2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole
SMILESCOc1ccc2c(c1)cc1n2CCN(CC2=C(c3ccc(Cl)cc3)CCC(C)(C)C2)C1
InChIInChI=1S/C27H31ClN2O/c1-27(2)11-10-25(19-4-6-22(28)7-5-19)21(16-27)17-29-12-13-30-23(18-29)14-20-15-24(31-3)8-9-26(20)30/h4-9,14-15H,10-13,16-18H2,1-3H3
InChIKeyKUDMPDCXSRKQEY-UHFFFAOYSA-N
XLogP6.78
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The IUPAC name of 2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole (CID 68800915) is 2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole is COc1ccc2c(c1)cc1n2CCN(CC2=C(c3ccc(Cl)cc3)CCC(C)(C)C2)C1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The InChIKey is KUDMPDCXSRKQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O/c1-27(2)11-10-25(19-4-6-22(28)7-5-19)21(16-27)17-29-12-13-30-23(18-29)14-20-15-24(31-3)8-9-26(20)30/h4-9,14-15H,10-13,16-18H2,1-3H3.
What are the key properties of 2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole?
2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole has a molecular weight of 435.01 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-8-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indole is sourced from PubChem (CID 68800915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).