5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium

C28H26ClN2+ — CID 71066943

IUPAC5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium
SMILESCn1c(-c2ccccc2)c(C=CC2=[N+](C)c3ccc(Cl)cc3C2(C)C)c2ccccc21
InChIInChI=1S/C28H26ClN2/c1-28(2)23-18-20(29)14-16-25(23)30(3)26(28)17-15-22-21-12-8-9-13-24(21)31(4)27(22)19-10-6-5-7-11-19/h5-18H,1-4H3/q+1
InChIKeyYQQZRPZYUPJVDV-UHFFFAOYSA-N
MW425.98 g/mol
LogP7.22
Rot. Bonds3

About 5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium

5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium (PubChem CID 71066943) has the molecular formula C28H26ClN2+ and a molecular weight of 425.98 g/mol. Its IUPAC name is 5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium.

Molecular Properties

Compound Name5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium
PubChem CID71066943
Molecular FormulaC28H26ClN2+
Molecular Weight425.98 g/mol
Exact Mass425.18
IUPAC Name5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium
SMILESCn1c(-c2ccccc2)c(C=CC2=[N+](C)c3ccc(Cl)cc3C2(C)C)c2ccccc21
InChIInChI=1S/C28H26ClN2/c1-28(2)23-18-20(29)14-16-25(23)30(3)26(28)17-15-22-21-12-8-9-13-24(21)31(4)27(22)19-10-6-5-7-11-19/h5-18H,1-4H3/q+1
InChIKeyYQQZRPZYUPJVDV-UHFFFAOYSA-N
XLogP7.22
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.98
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
CID 53424055
bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate
CID 74935186
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate
CID 57376805
(2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole
CID 58747417
5-chloro-2-(2-cyclopentylethenyl)-1,3,3-trimethylindol-1-ium
CID 76651063
1,9-dimethyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
CID 175352623
1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
CID 175114391
bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
CID 57354566
7-chloro-N-[(1-methyl-2-phenylindol-3-yl)methylideneamino]quinolin-4-amine
CID 5027998
9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole
CID 175174947
4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate
CID 158850422

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium?
The IUPAC name of 5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium (CID 71066943) is 5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium.
What is the SMILES notation for 5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium?
The canonical SMILES for 5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium is Cn1c(-c2ccccc2)c(C=CC2=[N+](C)c3ccc(Cl)cc3C2(C)C)c2ccccc21.
What is the InChIKey of 5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium?
The InChIKey is YQQZRPZYUPJVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN2/c1-28(2)23-18-20(29)14-16-25(23)30(3)26(28)17-15-22-21-12-8-9-13-24(21)31(4)27(22)19-10-6-5-7-11-19/h5-18H,1-4H3/q+1.
What are the key properties of 5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium?
5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium has a molecular weight of 425.98 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium is sourced from PubChem (CID 71066943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).