10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

C15H20N2O — CID 154694334

IUPAC10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCOc1c(C)ccc2[nH]c3c(c12)CCN(C)CC3
InChIInChI=1S/C15H20N2O/c1-10-4-5-13-14(15(10)18-3)11-6-8-17(2)9-7-12(11)16-13/h4-5,16H,6-9H2,1-3H3
InChIKeyLJAKBJUJGMMURS-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.52
Rot. Bonds1

About 10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 154694334) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID154694334
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCOc1c(C)ccc2[nH]c3c(c12)CCN(C)CC3
InChIInChI=1S/C15H20N2O/c1-10-4-5-13-14(15(10)18-3)11-6-8-17(2)9-7-12(11)16-13/h4-5,16H,6-9H2,1-3H3
InChIKeyLJAKBJUJGMMURS-UHFFFAOYSA-N
XLogP2.52
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (CID 154694334) is 10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is COc1c(C)ccc2[nH]c3c(c12)CCN(C)CC3.
What is the InChIKey of 10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is LJAKBJUJGMMURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10-4-5-13-14(15(10)18-3)11-6-8-17(2)9-7-12(11)16-13/h4-5,16H,6-9H2,1-3H3.
What are the key properties of 10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 244.34 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 154694334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).