4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium

C37H39BrFN4+ — CID 177220965

IUPAC4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium
SMILESC=C1c2c(nc(CC(C)C)c(C)c2-c2cnc3c(ccn3C(C)c3ccc(Br)c(F)c3)c2)C(CC)=[N+]1C1=CCC(C)C=C1
InChIInChI=1S/C37H39BrFN4/c1-8-33-36-35(25(7)43(33)29-12-9-22(4)10-13-29)34(23(5)32(41-36)17-21(2)3)28-18-27-15-16-42(37(27)40-20-28)24(6)26-11-14-30(38)31(39)19-26/h9,11-16,18-22,24H,7-8,10,17H2,1-6H3/q+1
InChIKeyKATKFQFLTHTNFO-UHFFFAOYSA-N
MW638.65 g/mol
LogP9.79
Rot. Bonds7

About 4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium

4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium (PubChem CID 177220965) has the molecular formula C37H39BrFN4+ and a molecular weight of 638.65 g/mol. Its IUPAC name is 4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium.

Molecular Properties

Compound Name4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium
PubChem CID177220965
Molecular FormulaC37H39BrFN4+
Molecular Weight638.65 g/mol
Exact Mass637.23
IUPAC Name4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium
SMILESC=C1c2c(nc(CC(C)C)c(C)c2-c2cnc3c(ccn3C(C)c3ccc(Br)c(F)c3)c2)C(CC)=[N+]1C1=CCC(C)C=C1
InChIInChI=1S/C37H39BrFN4/c1-8-33-36-35(25(7)43(33)29-12-9-22(4)10-13-29)34(23(5)32(41-36)17-21(2)3)28-18-27-15-16-42(37(27)40-20-28)24(6)26-11-14-30(38)31(39)19-26/h9,11-16,18-22,24H,7-8,10,17H2,1-6H3/q+1
InChIKeyKATKFQFLTHTNFO-UHFFFAOYSA-N
XLogP9.79
TPSA33.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium with MolForge

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Related Compounds

4-[2-(3-Bromo-4-fluorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745379
N-Cyclopentyl-4-[6,8-dibromo-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 10165406
6-Bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine
CID 10229900
6-Bromo-N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine
CID 10302207
4-{2-(4-Fluorophenyl)-7-[1-(2-methylpentyl)piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-ylamine
CID 24884688
4-[2-(4-Fluorophenyl)-7-(1-hexylpiperidin-4-yl)-imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24887645
N-ethyl-N-[[2-(4-fluorophenyl)-3-[2-[(1S)-1-phenylethyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]ethanamine
CID 44419841
N-[[2-(4-fluorophenyl)-3-[2-[(1S)-1-phenylethyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]-N-methylethanamine
CID 44419908
2-(tert-butyl)-1-(3-fluorobenzyl)-1H-pyrrolo[2,3-b]pyridine
CID 1488065
1-(2-Bromo-4-isopropylphenyl)-4,6-dimethyl-7-azaindole
CID 10497535
1-(2-Bromo-4-isopropylphenyl)-6-methyl-7-azaindole
CID 10782556
1-(2-Bromo-4-isopropylphenyl)-6-methyl-4-phenyl-7-azaindole
CID 10787443

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium?
The IUPAC name of 4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium (CID 177220965) is 4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium.
What is the SMILES notation for 4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium?
The canonical SMILES for 4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium is C=C1c2c(nc(CC(C)C)c(C)c2-c2cnc3c(ccn3C(C)c3ccc(Br)c(F)c3)c2)C(CC)=[N+]1C1=CCC(C)C=C1.
What is the InChIKey of 4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium?
The InChIKey is KATKFQFLTHTNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39BrFN4/c1-8-33-36-35(25(7)43(33)29-12-9-22(4)10-13-29)34(23(5)32(41-36)17-21(2)3)28-18-27-15-16-42(37(27)40-20-28)24(6)26-11-14-30(38)31(39)19-26/h9,11-16,18-22,24H,7-8,10,17H2,1-6H3/q+1.
What are the key properties of 4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium?
4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium has a molecular weight of 638.65 g/mol, XLogP of 9.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-bromo-3-fluorophenyl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]-7-ethyl-3-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-5-methylidene-2-(2-methylpropyl)pyrrolo[3,4-b]pyridin-6-ium is sourced from PubChem (CID 177220965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).