6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one)

C59H57BrN6O3 — CID 159368194

IUPAC6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one)
SMILESCCCCc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.CCCCc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.Cn1ccc2cc(N3Cc4ccc(Br)cc4C3=O)ccc21
InChIInChI=1S/2C21H22N2O.C17H13BrN2O/c2*1-3-4-5-15-6-7-17-14-23(21(24)19(17)12-15)18-8-9-20-16(13-18)10-11-22(20)2;1-19-7-6-11-8-14(4-5-16(11)19)20-10-12-2-3-13(18)9-15(12)17(20)21/h2*6-13H,3-5,14H2,1-2H3;2-9H,10H2,1H3
InChIKeyLJJZCKNUMDIVCM-UHFFFAOYSA-N
MW978.05 g/mol
LogP13.46
Rot. Bonds9

About 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one)

6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one) (PubChem CID 159368194) has the molecular formula C59H57BrN6O3 and a molecular weight of 978.05 g/mol. Its IUPAC name is 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one).

Molecular Properties

Compound Name6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one)
PubChem CID159368194
Molecular FormulaC59H57BrN6O3
Molecular Weight978.05 g/mol
Exact Mass976.37
IUPAC Name6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one)
SMILESCCCCc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.CCCCc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.Cn1ccc2cc(N3Cc4ccc(Br)cc4C3=O)ccc21
InChIInChI=1S/2C21H22N2O.C17H13BrN2O/c2*1-3-4-5-15-6-7-17-14-23(21(24)19(17)12-15)18-8-9-20-16(13-18)10-11-22(20)2;1-19-7-6-11-8-14(4-5-16(11)19)20-10-12-2-3-13(18)9-15(12)17(20)21/h2*6-13H,3-5,14H2,1-2H3;2-9H,10H2,1H3
InChIKeyLJJZCKNUMDIVCM-UHFFFAOYSA-N
XLogP13.46
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.05
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(9-Ethylcarbazol-3-yl)-5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]isoindole-1,3-dione
CID 157175278
(2,3-Dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 159249313
2,8-Dibromo-5,11-di-[4-(isoindole-1,3-dione-2-yl)butyl]indolo[3,2-b]carbazole
CID 129868284
2-[4-Bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione
CID 22123315
6-bromo-2-(1-methyl-1H-indol-5-yl)isoindolin-1-one
CID 42600400
6-bromo-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one
CID 59543275
5-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one
CID 59543372
2-(9-Ethylcarbazol-3-yl)-5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 102290994
2-(9-Ethylcarbazol-3-yl)-4-[2-[6-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-4-yl]-1,3-dioxoisoindol-2-yl]pyren-1-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 117915429
2-(9-Ethylcarbazol-3-yl)-4-[2-[6-[4-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]pyren-1-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 117915488
4-[2-(9-Ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-2-[6-[4-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]pyren-1-yl]isoindole-1,3-dione
CID 117915504
4-[2-[6-[4-[2-(9-Ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]pyren-1-yl]-1,3-dioxoisoindol-5-yl]-2-(9-propylcarbazol-3-yl)isoindole-1,3-dione
CID 117918425

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one)?
The IUPAC name of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one) (CID 159368194) is 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one).
What is the SMILES notation for 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one)?
The canonical SMILES for 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one) is CCCCc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.CCCCc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.Cn1ccc2cc(N3Cc4ccc(Br)cc4C3=O)ccc21.
What is the InChIKey of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one)?
The InChIKey is LJJZCKNUMDIVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22N2O.C17H13BrN2O/c2*1-3-4-5-15-6-7-17-14-23(21(24)19(17)12-15)18-8-9-20-16(13-18)10-11-22(20)2;1-19-7-6-11-8-14(4-5-16(11)19)20-10-12-2-3-13(18)9-15(12)17(20)21/h2*6-13H,3-5,14H2,1-2H3;2-9H,10H2,1H3.
What are the key properties of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one)?
6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one) has a molecular weight of 978.05 g/mol, XLogP of 13.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one) is sourced from PubChem (CID 159368194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).