5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one

C82H91BrN12O6 — CID 158486175

IUPAC5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one
SMILESC=C(C)CC1(C)C(=O)Nc2ccc(Br)cc21.C=C(C)CC1(C)C(=O)Nc2ccccc21.CC1C(=O)Nc2ccccc21.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(CC(C)C)C(=O)N4)ncnc21.Cc1ccc2c(c1)C(C)(CC(C)C)C(=O)N2.O=C1Cc2ccccc2N1
InChIInChI=1S/C25H27N7O.C14H19NO.C13H14BrNO.C13H15NO.C9H9NO.C8H7NO/c1-6-32-22(17-11-26-15(4)27-12-17)31-21-20(28-13-29-23(21)32)16-7-8-19-18(9-16)25(5,10-14(2)3)24(33)30-19;1-9(2)8-14(4)11-7-10(3)5-6-12(11)15-13(14)16;1-8(2)7-13(3)10-6-9(14)4-5-11(10)15-12(13)16;1-9(2)8-13(3)10-6-4-5-7-11(10)14-12(13)15;1-6-7-4-2-3-5-8(7)10-9(6)11;10-8-5-6-3-1-2-4-7(6)9-8/h7-9,11-14H,6,10H2,1-5H3,(H,30,33);5-7,9H,8H2,1-4H3,(H,15,16);4-6H,1,7H2,2-3H3,(H,15,16);4-7H,1,8H2,2-3H3,(H,14,15);2-6H,1H3,(H,10,11);1-4H,5H2,(H,9,10)
InChIKeyHICWOPBPQIIZAD-UHFFFAOYSA-N
MW1420.61 g/mol
LogP17.20
Rot. Bonds11

About 5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one

5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one (PubChem CID 158486175) has the molecular formula C82H91BrN12O6 and a molecular weight of 1420.61 g/mol. Its IUPAC name is 5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one
PubChem CID158486175
Molecular FormulaC82H91BrN12O6
Molecular Weight1420.61 g/mol
Exact Mass1418.64
IUPAC Name5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one
SMILESC=C(C)CC1(C)C(=O)Nc2ccc(Br)cc21.C=C(C)CC1(C)C(=O)Nc2ccccc21.CC1C(=O)Nc2ccccc21.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(CC(C)C)C(=O)N4)ncnc21.Cc1ccc2c(c1)C(C)(CC(C)C)C(=O)N2.O=C1Cc2ccccc2N1
InChIInChI=1S/C25H27N7O.C14H19NO.C13H14BrNO.C13H15NO.C9H9NO.C8H7NO/c1-6-32-22(17-11-26-15(4)27-12-17)31-21-20(28-13-29-23(21)32)16-7-8-19-18(9-16)25(5,10-14(2)3)24(33)30-19;1-9(2)8-14(4)11-7-10(3)5-6-12(11)15-13(14)16;1-8(2)7-13(3)10-6-9(14)4-5-11(10)15-12(13)16;1-9(2)8-13(3)10-6-4-5-7-11(10)14-12(13)15;1-6-7-4-2-3-5-8(7)10-9(6)11;10-8-5-6-3-1-2-4-7(6)9-8/h7-9,11-14H,6,10H2,1-5H3,(H,30,33);5-7,9H,8H2,1-4H3,(H,15,16);4-6H,1,7H2,2-3H3,(H,15,16);4-7H,1,8H2,2-3H3,(H,14,15);2-6H,1H3,(H,10,11);1-4H,5H2,(H,9,10)
InChIKeyHICWOPBPQIIZAD-UHFFFAOYSA-N
XLogP17.20
TPSA243.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001420.61
LogP ≤ 517.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one with MolForge

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Related Compounds

(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
CID 131964682
(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one
CID 131964975
(R or S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-3-(2-methylpropyl)-1,3-dihydro-2H-indol-2-one
CID 131964044
(R or S)-5-(9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)-3-methyl-3-phenylindolin-2-one
CID 131964601
(R or S)-3-benzyl-5-(9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)-3-methylindolin-2-one
CID 131964683
5''-(9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)spiro[cyclopentane-1,3''-indolin]-2''-one
CID 131964744
(R or S)-5-(9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)-1''''-isopropylspiro[indoline-3,3''''-pyrrolidin]-2-one
CID 131964802
(R or S)-1''''-(cyclopropanecarbonyl)-5-(9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)spiro[indoline-3,3''''-pyrrolidin]-2-one
CID 131964867
Tpp-SP-G
CID 16131125
(SP-4-2)-(N-(6-Methyldipyrido(1,2-a:3',2'-d)imidazol-2-yl)-4,19-dioxo-N'-(4-(10,15,20-tris(4-methylphenyl)-21H,23H-porphin-5-yl)phenyl)-5,9,14,18-tetraazadocosane diamidato(2-)-N21,N22,N23,N24)iron(1+) chloride
CID 16131290
N-(6-MEthyldipyrido(1,2-a:3',2'-d)imidazol-2-yl)-4,19-dioxo-N'-(4-(10,15,20-tris(4-methylphenyl)-21H,23H-porphin-5-yl)phenyl)-5,9,14,18-tetraazadocosanediamide
CID 16131291
(3R)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 131964653

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one?
The IUPAC name of 5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one (CID 158486175) is 5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one is C=C(C)CC1(C)C(=O)Nc2ccc(Br)cc21.C=C(C)CC1(C)C(=O)Nc2ccccc21.CC1C(=O)Nc2ccccc21.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(CC(C)C)C(=O)N4)ncnc21.Cc1ccc2c(c1)C(C)(CC(C)C)C(=O)N2.O=C1Cc2ccccc2N1.
What is the InChIKey of 5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one?
The InChIKey is HICWOPBPQIIZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O.C14H19NO.C13H14BrNO.C13H15NO.C9H9NO.C8H7NO/c1-6-32-22(17-11-26-15(4)27-12-17)31-21-20(28-13-29-23(21)32)16-7-8-19-18(9-16)25(5,10-14(2)3)24(33)30-19;1-9(2)8-14(4)11-7-10(3)5-6-12(11)15-13(14)16;1-8(2)7-13(3)10-6-9(14)4-5-11(10)15-12(13)16;1-9(2)8-13(3)10-6-4-5-7-11(10)14-12(13)15;1-6-7-4-2-3-5-8(7)10-9(6)11;10-8-5-6-3-1-2-4-7(6)9-8/h7-9,11-14H,6,10H2,1-5H3,(H,30,33);5-7,9H,8H2,1-4H3,(H,15,16);4-6H,1,7H2,2-3H3,(H,15,16);4-7H,1,8H2,2-3H3,(H,14,15);2-6H,1H3,(H,10,11);1-4H,5H2,(H,9,10).
What are the key properties of 5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one?
5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one has a molecular weight of 1420.61 g/mol, XLogP of 17.20, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one is sourced from PubChem (CID 158486175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).