1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole

C25H21N4O+ — CID 170384278

IUPAC1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1cc(OC[n+]3ccc4c([nH]c5ccccc54)c3C)ccc12
InChIInChI=1S/C25H20N4O/c1-15-24-20(9-11-26-15)19-8-7-17(13-23(19)28-24)30-14-29-12-10-21-18-5-3-4-6-22(18)27-25(21)16(29)2/h3-13H,14H2,1-2H3,(H,26,28)/p+1
InChIKeyVXNPLIZLXDBWKF-UHFFFAOYSA-O
MW393.47 g/mol
LogP5.29
Rot. Bonds3

About 1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole

1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole (PubChem CID 170384278) has the molecular formula C25H21N4O+ and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole
PubChem CID170384278
Molecular FormulaC25H21N4O+
Molecular Weight393.47 g/mol
Exact Mass393.17
IUPAC Name1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1cc(OC[n+]3ccc4c([nH]c5ccccc54)c3C)ccc12
InChIInChI=1S/C25H20N4O/c1-15-24-20(9-11-26-15)19-8-7-17(13-23(19)28-24)30-14-29-12-10-21-18-5-3-4-6-22(18)27-25(21)16(29)2/h3-13H,14H2,1-2H3,(H,26,28)/p+1
InChIKeyVXNPLIZLXDBWKF-UHFFFAOYSA-O
XLogP5.29
TPSA57.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole with MolForge

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Related Compounds

3-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]propan-1-amine
CID 54575583
iodomethane;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
CID 25113429
1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
CID 175384815
7-methoxy-2-[6-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium
CID 127046152
7-ethenoxy-1-methyl-9H-pyrido[3,4-b]indole
CID 147230714
1-(trideuteriomethyl)-9H-pyrido[3,4-b]indole
CID 46781679
7-methoxy-1-(trideuteriomethyl)-9H-pyrido[3,4-b]indole
CID 170743594
1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium
CID 11199472
2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide
CID 122178003
1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
CID 122178005
1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol)
CID 165004745
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole
CID 134147548

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole (CID 170384278) is 1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole is Cc1nccc2c1[nH]c1cc(OC[n+]3ccc4c([nH]c5ccccc54)c3C)ccc12.
What is the InChIKey of 1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole?
The InChIKey is VXNPLIZLXDBWKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20N4O/c1-15-24-20(9-11-26-15)19-8-7-17(13-23(19)28-24)30-14-29-12-10-21-18-5-3-4-6-22(18)27-25(21)16(29)2/h3-13H,14H2,1-2H3,(H,26,28)/p+1.
What are the key properties of 1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole?
1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole has a molecular weight of 393.47 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 170384278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).