7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium

C15H19N2O+ — CID 171347468

IUPAC7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium
SMILESCOc1ccc2c3c(n(C)c2c1)C(C)=[N+](C)CC3
InChIInChI=1S/C15H19N2O/c1-10-15-13(7-8-16(10)2)12-6-5-11(18-4)9-14(12)17(15)3/h5-6,9H,7-8H2,1-4H3/q+1
InChIKeyBFEGIYKTVGATBR-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.19
Rot. Bonds1

About 7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium

7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium (PubChem CID 171347468) has the molecular formula C15H19N2O+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium
PubChem CID171347468
Molecular FormulaC15H19N2O+
Molecular Weight243.33 g/mol
Exact Mass243.15
IUPAC Name7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium
SMILESCOc1ccc2c3c(n(C)c2c1)C(C)=[N+](C)CC3
InChIInChI=1S/C15H19N2O/c1-10-15-13(7-8-16(10)2)12-6-5-11(18-4)9-14(12)17(15)3/h5-6,9H,7-8H2,1-4H3/q+1
InChIKeyBFEGIYKTVGATBR-UHFFFAOYSA-N
XLogP2.19
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
The IUPAC name of 7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium (CID 171347468) is 7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
The canonical SMILES for 7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium is COc1ccc2c3c(n(C)c2c1)C(C)=[N+](C)CC3.
What is the InChIKey of 7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
The InChIKey is BFEGIYKTVGATBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O/c1-10-15-13(7-8-16(10)2)12-6-5-11(18-4)9-14(12)17(15)3/h5-6,9H,7-8H2,1-4H3/q+1.
What are the key properties of 7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium has a molecular weight of 243.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 171347468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).