6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C12H14N2O — CID 1868

IUPAC6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3
InChIInChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3
InChIKeyQYMDEOQLJUUNOF-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.82
Rot. Bonds1

About 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 1868) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID1868
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3
InChIInChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3
InChIKeyQYMDEOQLJUUNOF-UHFFFAOYSA-N
XLogP1.82
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 1868) is 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc2[nH]c3c(c2c1)CCNC3.
What is the InChIKey of 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is QYMDEOQLJUUNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3.
What are the key properties of 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 202.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 1868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).