1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol

C23H34N2O — CID 90294072

IUPAC1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol
SMILESCc1ccc2c(c1)c1c(n2CC2(O)CC(C)CC(C)C2)CCN(C)CC1
InChIInChI=1S/C23H34N2O/c1-16-5-6-21-20(12-16)19-7-9-24(4)10-8-22(19)25(21)15-23(26)13-17(2)11-18(3)14-23/h5-6,12,17-18,26H,7-11,13-15H2,1-4H3
InChIKeyREZFLEOHKFACCU-UHFFFAOYSA-N
MW354.54 g/mol
LogP4.17
Rot. Bonds2

About 1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol

1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol (PubChem CID 90294072) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol
PubChem CID90294072
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol
SMILESCc1ccc2c(c1)c1c(n2CC2(O)CC(C)CC(C)C2)CCN(C)CC1
InChIInChI=1S/C23H34N2O/c1-16-5-6-21-20(12-16)19-7-9-24(4)10-8-22(19)25(21)15-23(26)13-17(2)11-18(3)14-23/h5-6,12,17-18,26H,7-11,13-15H2,1-4H3
InChIKeyREZFLEOHKFACCU-UHFFFAOYSA-N
XLogP4.17
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol (CID 90294072) is 1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol is Cc1ccc2c(c1)c1c(n2CC2(O)CC(C)CC(C)C2)CCN(C)CC1.
What is the InChIKey of 1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol?
The InChIKey is REZFLEOHKFACCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-16-5-6-21-20(12-16)19-7-9-24(4)10-8-22(19)25(21)15-23(26)13-17(2)11-18(3)14-23/h5-6,12,17-18,26H,7-11,13-15H2,1-4H3.
What are the key properties of 1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol?
1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol has a molecular weight of 354.54 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)methyl]-3,5-dimethylcyclohexan-1-ol is sourced from PubChem (CID 90294072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).