6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium

C14H17N2O+ — CID 102446924

IUPAC6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc2[nH]c3c(c2c1)CC[N+](C)=C3C
InChIInChI=1S/C14H16N2O/c1-9-14-11(6-7-16(9)2)12-8-10(17-3)4-5-13(12)15-14/h4-5,8H,6-7H2,1-3H3/p+1
InChIKeyTYDHHOFBPKGULB-UHFFFAOYSA-O
MW229.30 g/mol
LogP2.18
Rot. Bonds1

About 6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium

6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium (PubChem CID 102446924) has the molecular formula C14H17N2O+ and a molecular weight of 229.30 g/mol. Its IUPAC name is 6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
PubChem CID102446924
Molecular FormulaC14H17N2O+
Molecular Weight229.30 g/mol
Exact Mass229.13
IUPAC Name6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc2[nH]c3c(c2c1)CC[N+](C)=C3C
InChIInChI=1S/C14H16N2O/c1-9-14-11(6-7-16(9)2)12-8-10(17-3)4-5-13(12)15-14/h4-5,8H,6-7H2,1-3H3/p+1
InChIKeyTYDHHOFBPKGULB-UHFFFAOYSA-O
XLogP2.18
TPSA28.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

2-methoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 12673419
6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
CID 135534458
8-methoxy-6,11-dihydro-5H-benzo[a]carbazol-4-ol
CID 121005504
CID 131885395
CID 131885395
3-methoxy-8-methyl-6,11-dihydro-5H-benzo[a]carbazole
CID 54511080
6-methoxy-3,3-dimethyl-1,2,4,9-tetrahydrocarbazole
CID 65335451
methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate
CID 123459805
methane;7-methoxy-3-phenyl-1,4,5,10-tetrahydropyrazolo[5,4-a]carbazole
CID 159066402
(2Z)-2-(6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-ylidene)-2-phenylacetamide
CID 24852332
2-(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetamide
CID 136594970
3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
CID 152636602
[6-(4-methoxyphenoxy)-2,3,4,9-tetrahydrocarbazol-1-ylidene]hydrazine
CID 136914339

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium (CID 102446924) is 6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium is COc1ccc2[nH]c3c(c2c1)CC[N+](C)=C3C.
What is the InChIKey of 6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The InChIKey is TYDHHOFBPKGULB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N2O/c1-9-14-11(6-7-16(9)2)12-8-10(17-3)4-5-13(12)15-14/h4-5,8H,6-7H2,1-3H3/p+1.
What are the key properties of 6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium has a molecular weight of 229.30 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 102446924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).