3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole

C23H16BrN2+ — CID 155772227

IUPAC3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole
SMILESBrc1cccc(/C(=C2/C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H15BrN2/c24-16-7-5-6-15(12-16)23(19-13-25-21-10-3-1-8-17(19)21)20-14-26-22-11-4-2-9-18(20)22/h1-14,25H/p+1/b23-20+
InChIKeyQFSCLNRNJYHZAK-BSYVCWPDSA-O
MW400.30 g/mol
LogP4.69
Rot. Bonds2

About 3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole

3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole (PubChem CID 155772227) has the molecular formula C23H16BrN2+ and a molecular weight of 400.30 g/mol. Its IUPAC name is 3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole.

Molecular Properties

Compound Name3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole
PubChem CID155772227
Molecular FormulaC23H16BrN2+
Molecular Weight400.30 g/mol
Exact Mass399.05
IUPAC Name3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole
SMILESBrc1cccc(/C(=C2/C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H15BrN2/c24-16-7-5-6-15(12-16)23(19-13-25-21-10-3-1-8-17(19)21)20-14-26-22-11-4-2-9-18(20)22/h1-14,25H/p+1/b23-20+
InChIKeyQFSCLNRNJYHZAK-BSYVCWPDSA-O
XLogP4.69
TPSA29.76 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-indol-1-ium-3-ylidene-(3-methoxyphenyl)methyl]-1H-indole
CID 155772366
4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol
CID 162212810
3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate
CID 160524164
3-[(Z)-indol-1-ium-3-ylidene-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-indole
CID 155772383
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
CID 169425143
3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole
CID 155772278
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride
CID 158099261
N-[(Z)-1-(3-bromophenyl)ethylideneamino]-1H-indole-3-carboxamide
CID 6242879
[2-(3-bromophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2362813
1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 85232827
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694694
N-[(3-bromophenyl)methyl]-N-methyl-1H-indole-3-carboxamide
CID 61042579

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole?
The IUPAC name of 3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole (CID 155772227) is 3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole.
What is the SMILES notation for 3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole?
The canonical SMILES for 3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole is Brc1cccc(/C(=C2/C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole?
The InChIKey is QFSCLNRNJYHZAK-BSYVCWPDSA-O. The full InChI is InChI=1S/C23H15BrN2/c24-16-7-5-6-15(12-16)23(19-13-25-21-10-3-1-8-17(19)21)20-14-26-22-11-4-2-9-18(20)22/h1-14,25H/p+1/b23-20+.
What are the key properties of 3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole?
3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole has a molecular weight of 400.30 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole is sourced from PubChem (CID 155772227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).