2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide

C24H21BrN2O — CID 21243248

IUPAC2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide
SMILESO=C1c2ccccc2-c2cc[n+](CCCCc3c[nH]c4ccccc34)cc21.[Br-]
InChIInChI=1S/C24H20N2O.BrH/c27-24-21-10-2-1-9-19(21)20-12-14-26(16-22(20)24)13-6-5-7-17-15-25-23-11-4-3-8-18(17)23;/h1-4,8-12,14-16H,5-7,13H2;1H
InChIKeyNQHICGJIRSZSIC-UHFFFAOYSA-N
MW433.35 g/mol
LogP1.69
Rot. Bonds5

About 2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide

2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide (PubChem CID 21243248) has the molecular formula C24H21BrN2O and a molecular weight of 433.35 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide
PubChem CID21243248
Molecular FormulaC24H21BrN2O
Molecular Weight433.35 g/mol
Exact Mass432.08
IUPAC Name2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide
SMILESO=C1c2ccccc2-c2cc[n+](CCCCc3c[nH]c4ccccc34)cc21.[Br-]
InChIInChI=1S/C24H20N2O.BrH/c27-24-21-10-2-1-9-19(21)20-12-14-26(16-22(20)24)13-6-5-7-17-15-25-23-11-4-3-8-18(17)23;/h1-4,8-12,14-16H,5-7,13H2;1H
InChIKeyNQHICGJIRSZSIC-UHFFFAOYSA-N
XLogP1.69
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide
CID 19848937
3-heptyl-1H-indole
CID 15360907
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
8-(1H-indol-3-yl)octan-1-amine
CID 57188115
4-(1H-indol-3-yl)butan-1-amine;hydrochloride
CID 53439494
ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide
CID 171573464
2-[12-(9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium
CID 46222895
3-(1H-indol-3-yl)propylazanium chloride
CID 28988
2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium
CID 46222449
4-(1H-indol-3-yl)butanamide
CID 588715
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide?
The IUPAC name of 2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide (CID 21243248) is 2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide?
The canonical SMILES for 2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide is O=C1c2ccccc2-c2cc[n+](CCCCc3c[nH]c4ccccc34)cc21.[Br-].
What is the InChIKey of 2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide?
The InChIKey is NQHICGJIRSZSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O.BrH/c27-24-21-10-2-1-9-19(21)20-12-14-26(16-22(20)24)13-6-5-7-17-15-25-23-11-4-3-8-18(17)23;/h1-4,8-12,14-16H,5-7,13H2;1H.
What are the key properties of 2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide?
2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide has a molecular weight of 433.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide is sourced from PubChem (CID 21243248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).