[2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium

C22H22BrN4O2+ — CID 166492911

IUPAC[2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium
SMILESO=[N+](CCN1CCCC1)c1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIInChI=1S/C22H21BrN4O2/c23-14-7-8-15-18(13-14)25-22(28)19(15)20-21(16-5-1-2-6-17(16)24-20)27(29)12-11-26-9-3-4-10-26/h1-2,5-8,13H,3-4,9-12H2,(H2-,24,25,28,29)/p+1
InChIKeyLFRHKZDGSAMWJR-UHFFFAOYSA-O
MW454.35 g/mol
LogP5.29
Rot. Bonds5

About [2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium

[2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium (PubChem CID 166492911) has the molecular formula C22H22BrN4O2+ and a molecular weight of 454.35 g/mol. Its IUPAC name is [2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium.

Molecular Properties

Compound Name[2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium
PubChem CID166492911
Molecular FormulaC22H22BrN4O2+
Molecular Weight454.35 g/mol
Exact Mass453.09
IUPAC Name[2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium
SMILESO=[N+](CCN1CCCC1)c1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIInChI=1S/C22H21BrN4O2/c23-14-7-8-15-18(13-14)25-22(28)19(15)20-21(16-5-1-2-6-17(16)24-20)27(29)12-11-26-9-3-4-10-26/h1-2,5-8,13H,3-4,9-12H2,(H2-,24,25,28,29)/p+1
InChIKeyLFRHKZDGSAMWJR-UHFFFAOYSA-O
XLogP5.29
TPSA75.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897899
3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779823
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-pyrrolidin-1-ylacetamide
CID 3070816
2-[2-bromo-10-(9H-carbazol-2-yl)anthracen-9-yl]-9H-carbazole
CID 171477204
6-bromo-2-(6-deuterio-3-hydroxy-1H-indol-2-yl)-1H-indol-3-ol
CID 101086834
(3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691200
5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;methane
CID 157186105
3-(4-bromophenyl)-1H-indole-2-carbaldehyde
CID 139991030
2-methylsulfanyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 901181
1-(2-phenyl-1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 9033533
(10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid
CID 175328862
2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-10H-acridin-9-one
CID 130345698

Frequently Asked Questions

What is the IUPAC name of [2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium?
The IUPAC name of [2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium (CID 166492911) is [2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium.
What is the SMILES notation for [2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium?
The canonical SMILES for [2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium is O=[N+](CCN1CCCC1)c1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12.
What is the InChIKey of [2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium?
The InChIKey is LFRHKZDGSAMWJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21BrN4O2/c23-14-7-8-15-18(13-14)25-22(28)19(15)20-21(16-5-1-2-6-17(16)24-20)27(29)12-11-26-9-3-4-10-26/h1-2,5-8,13H,3-4,9-12H2,(H2-,24,25,28,29)/p+1.
What are the key properties of [2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium?
[2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium has a molecular weight of 454.35 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-bromo-2-hydroxy-1H-indol-3-yl)-1H-indol-3-yl]-oxo-(2-pyrrolidin-1-ylethyl)azanium is sourced from PubChem (CID 166492911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).