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

C14H15IN2O — CID 10247533

IUPAC4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide
SMILESCOc1c[n+](C)c(C)c2[nH]c3ccccc3c12.[I-]
InChIInChI=1S/C14H14N2O.HI/c1-9-14-13(12(17-3)8-16(9)2)10-6-4-5-7-11(10)15-14;/h4-8H,1-3H3;1H
InChIKeyJKVPIGPBSOWTOG-UHFFFAOYSA-N
MW354.19 g/mol
LogP-0.53
Rot. Bonds1

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

4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide (PubChem CID 10247533) has the molecular formula C14H15IN2O and a molecular weight of 354.19 g/mol. Its IUPAC name is 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide.

Molecular Properties

Compound Name4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide
PubChem CID10247533
Molecular FormulaC14H15IN2O
Molecular Weight354.19 g/mol
Exact Mass354.02
IUPAC Name4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide
SMILESCOc1c[n+](C)c(C)c2[nH]c3ccccc3c12.[I-]
InChIInChI=1S/C14H14N2O.HI/c1-9-14-13(12(17-3)8-16(9)2)10-6-4-5-7-11(10)15-14;/h4-8H,1-3H3;1H
InChIKeyJKVPIGPBSOWTOG-UHFFFAOYSA-N
XLogP-0.53
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Harmine
CID 5280953
Harmine Hydrochloride
CID 5359389
Dehydrocrenatidine
CID 5318875
Picrasidine I
CID 5324360
6-Methoxy-1-methyl-9H-pyrido(3,4-b)indole
CID 5376026
2-(7-methoxy-1H-indol-3-yl)ethan-1-amine
CID 17087
(1S)-2-(1H-Indol-3-YL)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-YL}oxy)methyl]ethylamine
CID 6914613
(1S)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-YL-[1,7]naphtyridin-5-yloxy)-ehylamine
CID 6914614
7-methoxy-9H-pyrido(3,4-b)indole
CID 9815570
Indole, 5-methoxy-3-(4-piperidylmethyl)-
CID 19027
1H-Indole-3-ethanamine, 4-methoxy-
CID 19219
3-Ethoxy-beta-carboline
CID 124477

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide?
The IUPAC name of 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide (CID 10247533) is 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide.
What is the SMILES notation for 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide?
The canonical SMILES for 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide is COc1c[n+](C)c(C)c2[nH]c3ccccc3c12.[I-].
What is the InChIKey of 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide?
The InChIKey is JKVPIGPBSOWTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O.HI/c1-9-14-13(12(17-3)8-16(9)2)10-6-4-5-7-11(10)15-14;/h4-8H,1-3H3;1H.
What are the key properties of 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide?
4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide has a molecular weight of 354.19 g/mol, XLogP of -0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium iodide is sourced from PubChem (CID 10247533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).