tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate

C86H108N12O8 — CID 157221698

IUPACtert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3ccc(C#N)nc3)ccc21.CC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3cccnn3)ccc21.CC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3ccnnc3)ccc21.CC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3cnccn3)ccc21
InChIInChI=1S/C23H27N3O2.3C21H27N3O2/c1-22(2,3)28-21(27)26-15-23(4,5)19-12-16(9-11-20(19)26)6-7-17-8-10-18(13-24)25-14-17;1-20(2,3)26-19(25)24-14-21(4,5)17-12-15(7-9-18(17)24)6-8-16-13-22-10-11-23-16;1-20(2,3)26-19(25)24-14-21(4,5)17-13-15(9-11-18(17)24)8-10-16-7-6-12-22-23-16;1-20(2,3)26-19(25)24-14-21(4,5)17-12-15(8-9-18(17)24)6-7-16-10-11-22-23-13-16/h8-12,14H,6-7,15H2,1-5H3;7,9-13H,6,8,14H2,1-5H3;6-7,9,11-13H,8,10,14H2,1-5H3;8-13H,6-7,14H2,1-5H3
InChIKeyATBOLSHAAYCZCL-UHFFFAOYSA-N
MW1437.89 g/mol
LogP17.65
Rot. Bonds12

About tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate

tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate (PubChem CID 157221698) has the molecular formula C86H108N12O8 and a molecular weight of 1437.89 g/mol. Its IUPAC name is tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate
PubChem CID157221698
Molecular FormulaC86H108N12O8
Molecular Weight1437.89 g/mol
Exact Mass1436.84
IUPAC Nametert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3ccc(C#N)nc3)ccc21.CC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3cccnn3)ccc21.CC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3ccnnc3)ccc21.CC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3cnccn3)ccc21
InChIInChI=1S/C23H27N3O2.3C21H27N3O2/c1-22(2,3)28-21(27)26-15-23(4,5)19-12-16(9-11-20(19)26)6-7-17-8-10-18(13-24)25-14-17;1-20(2,3)26-19(25)24-14-21(4,5)17-12-15(7-9-18(17)24)6-8-16-13-22-10-11-23-16;1-20(2,3)26-19(25)24-14-21(4,5)17-13-15(9-11-18(17)24)8-10-16-7-6-12-22-23-16;1-20(2,3)26-19(25)24-14-21(4,5)17-12-15(8-9-18(17)24)6-7-16-10-11-22-23-13-16/h8-12,14H,6-7,15H2,1-5H3;7,9-13H,6,8,14H2,1-5H3;6-7,9,11-13H,8,10,14H2,1-5H3;8-13H,6-7,14H2,1-5H3
InChIKeyATBOLSHAAYCZCL-UHFFFAOYSA-N
XLogP17.65
TPSA232.18 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001437.89
LogP ≤ 517.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate 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

tert-butyl (3S)-3-[[4-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 146619102
Tert-butyl 4-[4-[3-cyano-4-[4-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 162726362
tert-butyl 3-(4-(3-(pyridin-4-yl)-1-trityl-1H-indazol-5-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 67518058
Tert-butyl 3-[1-methyl-4-[[4-[1-[1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl]piperazin-1-yl]methyl]pyrazol-5-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydroindole-1-carboxylate
CID 138690827
Tert-butyl pyrrolidine-1-carboxylate;2-fluoro-4-[1-methyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474858
Tert-butyl pyrrolidine-1-carboxylate;ethane;4-[1-methyl-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-4-yl]benzonitrile
CID 142474882
tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 146618106
tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 146618999
tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 153493362
tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 153493455
Tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1-cyclohexyl-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methane
CID 157668746
tert-butyl (3R)-3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;1-cyclohexyl-3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;hydrochloride
CID 158230019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate (CID 157221698) is tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3ccc(C#N)nc3)ccc21.CC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3cccnn3)ccc21.CC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3ccnnc3)ccc21.CC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3cnccn3)ccc21.
What is the InChIKey of tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate?
The InChIKey is ATBOLSHAAYCZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.3C21H27N3O2/c1-22(2,3)28-21(27)26-15-23(4,5)19-12-16(9-11-20(19)26)6-7-17-8-10-18(13-24)25-14-17;1-20(2,3)26-19(25)24-14-21(4,5)17-12-15(7-9-18(17)24)6-8-16-13-22-10-11-23-16;1-20(2,3)26-19(25)24-14-21(4,5)17-13-15(9-11-18(17)24)8-10-16-7-6-12-22-23-16;1-20(2,3)26-19(25)24-14-21(4,5)17-12-15(8-9-18(17)24)6-7-16-10-11-22-23-13-16/h8-12,14H,6-7,15H2,1-5H3;7,9-13H,6,8,14H2,1-5H3;6-7,9,11-13H,8,10,14H2,1-5H3;8-13H,6-7,14H2,1-5H3.
What are the key properties of tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate?
tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate has a molecular weight of 1437.89 g/mol, XLogP of 17.65, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(6-cyano-3-pyridinyl)ethyl]-3,3-dimethyl-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyrazin-2-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate;tert-butyl 3,3-dimethyl-5-(2-pyridazin-4-ylethyl)-2H-indole-1-carboxylate is sourced from PubChem (CID 157221698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).