1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide

C24H21BrN2O2 — CID 155559476

IUPAC1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc2[nH]c3c(-c4ccco4)[n+](Cc4ccc(C)cc4)ccc3c2c1.[Br-]
InChIInChI=1S/C24H20N2O2.BrH/c1-16-5-7-17(8-6-16)15-26-12-11-19-20-14-18(27-2)9-10-21(20)25-23(19)24(26)22-4-3-13-28-22;/h3-14H,15H2,1-2H3;1H
InChIKeyNXAQCKXWFCGRFV-UHFFFAOYSA-N
MW449.35 g/mol
LogP2.24
Rot. Bonds4

About 1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide

1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide (PubChem CID 155559476) has the molecular formula C24H21BrN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
PubChem CID155559476
Molecular FormulaC24H21BrN2O2
Molecular Weight449.35 g/mol
Exact Mass448.08
IUPAC Name1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc2[nH]c3c(-c4ccco4)[n+](Cc4ccc(C)cc4)ccc3c2c1.[Br-]
InChIInChI=1S/C24H20N2O2.BrH/c1-16-5-7-17(8-6-16)15-26-12-11-19-20-14-18(27-2)9-10-21(20)25-23(19)24(26)22-4-3-13-28-22;/h3-14H,15H2,1-2H3;1H
InChIKeyNXAQCKXWFCGRFV-UHFFFAOYSA-N
XLogP2.24
TPSA42.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide with MolForge

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Related Compounds

2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide
CID 155527705
methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
CID 155513264
7-methoxy-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 24774105
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
N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 4520546
2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide
CID 122178003
3-chloro-8-methoxy-11,12-dihydroindolo[2,3-a]carbazole
CID 10758096
7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium
CID 101358504
3-(furan-2-ylmethyl)-6-methoxy-1H-quinazoline-2,4-dione
CID 117261447
N-[2-[2-(furan-2-yl)-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 58946209
1,3-dimethoxy-6-methyl-9H-carbazole
CID 171714907
3-fluoro-6-methoxy-9H-carbazole
CID 171714917

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide (CID 155559476) is 1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide is COc1ccc2[nH]c3c(-c4ccco4)[n+](Cc4ccc(C)cc4)ccc3c2c1.[Br-].
What is the InChIKey of 1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is NXAQCKXWFCGRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2.BrH/c1-16-5-7-17(8-6-16)15-26-12-11-19-20-14-18(27-2)9-10-21(20)25-23(19)24(26)22-4-3-13-28-22;/h3-14H,15H2,1-2H3;1H.
What are the key properties of 1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 449.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 155559476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).