2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole

C95H84N22S — CID 158102445

IUPAC2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole
SMILESCC(C)c1cccc(C(C)C)c1-c1ncc2c(n1)N1c3ccccc3CC1N2C.Cc1ccccc1-c1ncc2c(n1)N1c3ccccc3CC1N2C.c1ccc2c(c1)CC1N2c2cncnc2N1c1ccncc1.c1cncc(N2c3ncncc3N3c4ccccc4CC32)c1.c1csc(N2c3ncncc3N3c4ccccc4CC32)c1
InChIInChI=1S/C25H28N4.C20H18N4.2C17H13N5.C16H12N4S/c1-15(2)18-10-8-11-19(16(3)4)23(18)24-26-14-21-25(27-24)29-20-12-7-6-9-17(20)13-22(29)28(21)5;1-13-7-3-5-9-15(13)19-21-12-17-20(22-19)24-16-10-6-4-8-14(16)11-18(24)23(17)2;1-2-6-14-12(4-1)8-16-21(13-5-3-7-18-9-13)17-15(22(14)16)10-19-11-20-17;1-2-4-14-12(3-1)9-16-21(13-5-7-18-8-6-13)17-15(22(14)16)10-19-11-20-17;1-2-5-12-11(4-1)8-14-19(12)13-9-17-10-18-16(13)20(14)15-6-3-7-21-15/h6-12,14-16,22H,13H2,1-5H3;3-10,12,18H,11H2,1-2H3;1-7,9-11,16H,8H2;1-8,10-11,16H,9H2;1-7,9-10,14H,8H2
InChIKeyFPKVAIKEKWZXJA-UHFFFAOYSA-N
MW1565.94 g/mol
LogP19.58
Rot. Bonds7

About 2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole

2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole (PubChem CID 158102445) has the molecular formula C95H84N22S and a molecular weight of 1565.94 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole
PubChem CID158102445
Molecular FormulaC95H84N22S
Molecular Weight1565.94 g/mol
Exact Mass1564.70
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole
SMILESCC(C)c1cccc(C(C)C)c1-c1ncc2c(n1)N1c3ccccc3CC1N2C.Cc1ccccc1-c1ncc2c(n1)N1c3ccccc3CC1N2C.c1ccc2c(c1)CC1N2c2cncnc2N1c1ccncc1.c1cncc(N2c3ncncc3N3c4ccccc4CC32)c1.c1csc(N2c3ncncc3N3c4ccccc4CC32)c1
InChIInChI=1S/C25H28N4.C20H18N4.2C17H13N5.C16H12N4S/c1-15(2)18-10-8-11-19(16(3)4)23(18)24-26-14-21-25(27-24)29-20-12-7-6-9-17(20)13-22(29)28(21)5;1-13-7-3-5-9-15(13)19-21-12-17-20(22-19)24-16-10-6-4-8-14(16)11-18(24)23(17)2;1-2-6-14-12(4-1)8-16-21(13-5-3-7-18-9-13)17-15(22(14)16)10-19-11-20-17;1-2-4-14-12(3-1)9-16-21(13-5-7-18-8-6-13)17-15(22(14)16)10-19-11-20-17;1-2-5-12-11(4-1)8-14-19(12)13-9-17-10-18-16(13)20(14)15-6-3-7-21-15/h6-12,14-16,22H,13H2,1-5H3;3-10,12,18H,11H2,1-2H3;1-7,9-11,16H,8H2;1-8,10-11,16H,9H2;1-7,9-10,14H,8H2
InChIKeyFPKVAIKEKWZXJA-UHFFFAOYSA-N
XLogP19.58
TPSA187.08 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds7
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.94
LogP ≤ 519.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide
CID 158135640
2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole
CID 157133385
7-methyl-9-(2-methylphenyl)-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 123154019
10-methyl-1,4,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
CID 122537360
5-[2,6-di(propan-2-yl)phenyl]-1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;tetrakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;9-methyl-7-phenyl-8H-purin-8-ide;tris(1-phenyl-3-phenyl-2H-benzimidazol-2-ide);1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 158954439
4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 157186280
7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane
CID 145103575
8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene
CID 123592363
4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
CID 155033835
6-(2,6-dimethylphenyl)-8-methanidyl-7-phenyl-9-phenyl-8H-purine;hexakis(iridium);9-methyl-2-(3-methyl-4-pyridinyl)-7-phenyl-8H-purin-8-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);7-methyl-9-phenyl-8H-purin-8-ide;9-methyl-7-phenyl-8H-purin-8-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 162006380
9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 126497165
8-methyl-4-phenyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
CID 134501809

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole (CID 158102445) is 2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole is CC(C)c1cccc(C(C)C)c1-c1ncc2c(n1)N1c3ccccc3CC1N2C.Cc1ccccc1-c1ncc2c(n1)N1c3ccccc3CC1N2C.c1ccc2c(c1)CC1N2c2cncnc2N1c1ccncc1.c1cncc(N2c3ncncc3N3c4ccccc4CC32)c1.c1csc(N2c3ncncc3N3c4ccccc4CC32)c1.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole?
The InChIKey is FPKVAIKEKWZXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4.C20H18N4.2C17H13N5.C16H12N4S/c1-15(2)18-10-8-11-19(16(3)4)23(18)24-26-14-21-25(27-24)29-20-12-7-6-9-17(20)13-22(29)28(21)5;1-13-7-3-5-9-15(13)19-21-12-17-20(22-19)24-16-10-6-4-8-14(16)11-18(24)23(17)2;1-2-6-14-12(4-1)8-16-21(13-5-3-7-18-9-13)17-15(22(14)16)10-19-11-20-17;1-2-4-14-12(3-1)9-16-21(13-5-7-18-8-6-13)17-15(22(14)16)10-19-11-20-17;1-2-5-12-11(4-1)8-14-19(12)13-9-17-10-18-16(13)20(14)15-6-3-7-21-15/h6-12,14-16,22H,13H2,1-5H3;3-10,12,18H,11H2,1-2H3;1-7,9-11,16H,8H2;1-8,10-11,16H,9H2;1-7,9-10,14H,8H2.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole?
2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole has a molecular weight of 1565.94 g/mol, XLogP of 19.58, 7 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole is sourced from PubChem (CID 158102445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).