5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole

C50H40Br2N6OS — CID 144941164

IUPAC5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole
SMILESBrc1ccc2[nH]c(-c3nc4ccccc4s3)cc2c1.CC1(C)c2ccccc2NC1c1c[nH]c2ccc(Br)cc12.COc1ccc2[nH]c(-c3c[nH]c4ccccc34)cc2c1
InChIInChI=1S/C18H17BrN2.C17H14N2O.C15H9BrN2S/c1-18(2)14-5-3-4-6-16(14)21-17(18)13-10-20-15-8-7-11(19)9-12(13)15;1-20-12-6-7-15-11(8-12)9-17(19-15)14-10-18-16-5-3-2-4-13(14)16;16-10-5-6-11-9(7-10)8-13(17-11)15-18-12-3-1-2-4-14(12)19-15/h3-10,17,20-21H,1-2H3;2-10,18-19H,1H3;1-8,17H
InChIKeyVKZRBFKVADOGSW-UHFFFAOYSA-N
MW932.79 g/mol
LogP14.91
Rot. Bonds4

About 5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole

5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole (PubChem CID 144941164) has the molecular formula C50H40Br2N6OS and a molecular weight of 932.79 g/mol. Its IUPAC name is 5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole.

Molecular Properties

Compound Name5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole
PubChem CID144941164
Molecular FormulaC50H40Br2N6OS
Molecular Weight932.79 g/mol
Exact Mass930.14
IUPAC Name5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole
SMILESBrc1ccc2[nH]c(-c3nc4ccccc4s3)cc2c1.CC1(C)c2ccccc2NC1c1c[nH]c2ccc(Br)cc12.COc1ccc2[nH]c(-c3c[nH]c4ccccc34)cc2c1
InChIInChI=1S/C18H17BrN2.C17H14N2O.C15H9BrN2S/c1-18(2)14-5-3-4-6-16(14)21-17(18)13-10-20-15-8-7-11(19)9-12(13)15;1-20-12-6-7-15-11(8-12)9-17(19-15)14-10-18-16-5-3-2-4-13(14)16;16-10-5-6-11-9(7-10)8-13(17-11)15-18-12-3-1-2-4-14(12)19-15/h3-10,17,20-21H,1-2H3;2-10,18-19H,1H3;1-8,17H
InChIKeyVKZRBFKVADOGSW-UHFFFAOYSA-N
XLogP14.91
TPSA97.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.79
LogP ≤ 514.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-[2-(6-bromo-1H-inden-2-yl)ethyl]-6-methyl-1H-indene;5-bromo-2-(1H-indol-3-yl)-3,3-dimethyl-1,2-dihydroindole;ethyl 2-[2-(1H-indol-3-yl)-3,3-dimethyl-2H-indol-1-yl]acetate;4-[[2-(1H-indol-3-yl)-3,3-dimethyl-2H-indol-1-yl]methyl]phenol;3-(5-methoxy-1H-inden-2-yl)-1H-indole;2-(5-methyl-1H-indol-2-yl)-1,3-benzothiazole;2-(5-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 158268416
4-bromo-3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-1H-indole;5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-ethyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-methoxy-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-methyl-1H-indole;bis(3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-pyrrolo[2,3-b]pyridine);2-(5-methyl-1H-indol-2-yl)-1,3-benzothiazole;2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 158431615
4-bromo-3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-1H-indole;5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-ethyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-methoxy-1H-indole;bis(3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-pyrrolo[2,3-b]pyridine);2-(5-methyl-1H-indol-2-yl)-1,3-benzothiazole;2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 162019073

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole?
The IUPAC name of 5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole (CID 144941164) is 5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole.
What is the SMILES notation for 5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole?
The canonical SMILES for 5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole is Brc1ccc2[nH]c(-c3nc4ccccc4s3)cc2c1.CC1(C)c2ccccc2NC1c1c[nH]c2ccc(Br)cc12.COc1ccc2[nH]c(-c3c[nH]c4ccccc34)cc2c1.
What is the InChIKey of 5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole?
The InChIKey is VKZRBFKVADOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2.C17H14N2O.C15H9BrN2S/c1-18(2)14-5-3-4-6-16(14)21-17(18)13-10-20-15-8-7-11(19)9-12(13)15;1-20-12-6-7-15-11(8-12)9-17(19-15)14-10-18-16-5-3-2-4-13(14)16;16-10-5-6-11-9(7-10)8-13(17-11)15-18-12-3-1-2-4-14(12)19-15/h3-10,17,20-21H,1-2H3;2-10,18-19H,1H3;1-8,17H.
What are the key properties of 5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole?
5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole has a molecular weight of 932.79 g/mol, XLogP of 14.91, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole;2-(5-bromo-1H-indol-2-yl)-1,3-benzothiazole;2-(1H-indol-3-yl)-5-methoxy-1H-indole is sourced from PubChem (CID 144941164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).