3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione

C125H106N12O17 — CID 167684617

IUPAC3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione
SMILESC=C1C2=C(c3ccccc3C(=O)C2=O)N(c2ccccc2)N1C(C)C.CC(C)CCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2.CC(C)CCn1c(=O)c2c(n1-c1ccccc1)-c1ccccc1C(=O)C2=O.CC(C)COc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2.CC(C)Cn1c(=O)c2c(n1-c1ccccc1)-c1ccccc1C(=O)C2=O.Cn1c(=O)c2c(n1-c1ccccc1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/2C22H20N2O3.2C21H18N2O3.C21H18N2O2.C18H12N2O3/c1-14(2)12-13-27-22-18-19(24(23-22)15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(25)21(18)26;1-14(2)12-13-23-22(27)18-19(24(23)15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(25)21(18)26;1-13(2)12-26-21-17-18(23(22-21)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(24)20(17)25;1-13(2)12-22-21(26)17-18(23(22)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(24)20(17)25;1-13(2)22-14(3)18-19(23(22)15-9-5-4-6-10-15)16-11-7-8-12-17(16)20(24)21(18)25;1-19-18(23)14-12-9-5-6-10-13(12)16(21)17(22)15(14)20(19)11-7-3-2-4-8-11/h2*3-11,14H,12-13H2,1-2H3;2*3-11,13H,12H2,1-2H3;4-13H,3H2,1-2H3;2-10H,1H3
InChIKeyWAMZGBQGSIWMES-UHFFFAOYSA-N
MW2048.29 g/mol
LogP21.41
Rot. Bonds19

About 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione

3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione (PubChem CID 167684617) has the molecular formula C125H106N12O17 and a molecular weight of 2048.29 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione.

Molecular Properties

Compound Name3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione
PubChem CID167684617
Molecular FormulaC125H106N12O17
Molecular Weight2048.29 g/mol
Exact Mass2046.78
IUPAC Name3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione
SMILESC=C1C2=C(c3ccccc3C(=O)C2=O)N(c2ccccc2)N1C(C)C.CC(C)CCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2.CC(C)CCn1c(=O)c2c(n1-c1ccccc1)-c1ccccc1C(=O)C2=O.CC(C)COc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2.CC(C)Cn1c(=O)c2c(n1-c1ccccc1)-c1ccccc1C(=O)C2=O.Cn1c(=O)c2c(n1-c1ccccc1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/2C22H20N2O3.2C21H18N2O3.C21H18N2O2.C18H12N2O3/c1-14(2)12-13-27-22-18-19(24(23-22)15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(25)21(18)26;1-14(2)12-13-23-22(27)18-19(24(23)15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(25)21(18)26;1-13(2)12-26-21-17-18(23(22-21)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(24)20(17)25;1-13(2)12-22-21(26)17-18(23(22)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(24)20(17)25;1-13(2)22-14(3)18-19(23(22)15-9-5-4-6-10-15)16-11-7-8-12-17(16)20(24)21(18)25;1-19-18(23)14-12-9-5-6-10-13(12)16(21)17(22)15(14)20(19)11-7-3-2-4-8-11/h2*3-11,14H,12-13H2,1-2H3;2*3-11,13H,12H2,1-2H3;4-13H,3H2,1-2H3;2-10H,1H3
InChIKeyWAMZGBQGSIWMES-UHFFFAOYSA-N
XLogP21.41
TPSA346.21 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002048.29
LogP ≤ 521.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione 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

1-Phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione
CID 163283711
3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione;2-ethyl-3-methylidene-1-phenylbenzo[g]indazole-4,5-dione;3-methylidene-1-phenyl-2H-benzo[g]indazole-4,5-dione;2-methyl-3-methylidene-1-phenylbenzo[g]indazole-4,5-dione;1-methyl-3-methylidene-2-propan-2-ylbenzo[g]indazole-4,5-dione;3-methyl-1-phenylbenzo[g]indazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;1-phenyl-3-propan-2-yloxybenzo[g]indazole-4,5-dione
CID 167573332

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione?
The IUPAC name of 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione (CID 167684617) is 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione.
What is the SMILES notation for 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione?
The canonical SMILES for 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione is C=C1C2=C(c3ccccc3C(=O)C2=O)N(c2ccccc2)N1C(C)C.CC(C)CCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2.CC(C)CCn1c(=O)c2c(n1-c1ccccc1)-c1ccccc1C(=O)C2=O.CC(C)COc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2.CC(C)Cn1c(=O)c2c(n1-c1ccccc1)-c1ccccc1C(=O)C2=O.Cn1c(=O)c2c(n1-c1ccccc1)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione?
The InChIKey is WAMZGBQGSIWMES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20N2O3.2C21H18N2O3.C21H18N2O2.C18H12N2O3/c1-14(2)12-13-27-22-18-19(24(23-22)15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(25)21(18)26;1-14(2)12-13-23-22(27)18-19(24(23)15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(25)21(18)26;1-13(2)12-26-21-17-18(23(22-21)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(24)20(17)25;1-13(2)12-22-21(26)17-18(23(22)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(24)20(17)25;1-13(2)22-14(3)18-19(23(22)15-9-5-4-6-10-15)16-11-7-8-12-17(16)20(24)21(18)25;1-19-18(23)14-12-9-5-6-10-13(12)16(21)17(22)15(14)20(19)11-7-3-2-4-8-11/h2*3-11,14H,12-13H2,1-2H3;2*3-11,13H,12H2,1-2H3;4-13H,3H2,1-2H3;2-10H,1H3.
What are the key properties of 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione?
3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione has a molecular weight of 2048.29 g/mol, XLogP of 21.41, 19 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(3-methylbutyl)-1-phenylbenzo[g]indazole-3,4,5-trione;3-methylidene-1-phenyl-2-propan-2-ylbenzo[g]indazole-4,5-dione;2-methyl-3-phenylbenzo[e]indazole-1,4,5-trione;3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione;2-(2-methylpropyl)-1-phenylbenzo[g]indazole-3,4,5-trione is sourced from PubChem (CID 167684617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).