1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

C21H19N3O — CID 175384815

IUPAC1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
SMILESCOc1ccc2c(c1)[nH]c1c(C)nccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C13H12N2O.C8H7N/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;1-2-4-8-7(3-1)5-6-9-8/h3-7,15H,1-2H3;1-6,9H
InChIKeyXMORZZMCUDODKE-UHFFFAOYSA-N
MW329.40 g/mol
LogP5.20
Rot. Bonds1

About 1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole (PubChem CID 175384815) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
PubChem CID175384815
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
SMILESCOc1ccc2c(c1)[nH]c1c(C)nccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C13H12N2O.C8H7N/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;1-2-4-8-7(3-1)5-6-9-8/h3-7,15H,1-2H3;1-6,9H
InChIKeyXMORZZMCUDODKE-UHFFFAOYSA-N
XLogP5.20
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.40
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole?
The IUPAC name of 1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole (CID 175384815) is 1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole is COc1ccc2c(c1)[nH]c1c(C)nccc12.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole?
The InChIKey is XMORZZMCUDODKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O.C8H7N/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;1-2-4-8-7(3-1)5-6-9-8/h3-7,15H,1-2H3;1-6,9H.
What are the key properties of 1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole?
1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole has a molecular weight of 329.40 g/mol, XLogP of 5.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 175384815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).