tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane

C32H42N4O3 — CID 142488583

About tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane

tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane (PubChem CID 142488583) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane
• PubChem CID: 142488583
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane
• SMILES: CC.Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C30H36N4O3.C2H6/c1-19(2)18-36-26-9-7-8-20(3)27(26)34-28(22-10-11-24-21(16-22)12-14-31-24)23-17-33(15-13-25(23)32-34)29(35)37-30(4,5)6;1-2/h7-12,14,16,19,31H,13,15,17-18H2,1-6H3;1-2H3
• InChIKey: UVDDQTNDZRZLSU-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 72.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane?

The IUPAC name of tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane (CID 142488583) is tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane.

What is the SMILES notation for tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane?

The canonical SMILES for tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane is CC.Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane?

The InChIKey is UVDDQTNDZRZLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3.C2H6/c1-19(2)18-36-26-9-7-8-20(3)27(26)34-28(22-10-11-24-21(16-22)12-14-31-24)23-17-33(15-13-25(23)32-34)29(35)37-30(4,5)6;1-2/h7-12,14,16,19,31H,13,15,17-18H2,1-6H3;1-2H3.

What are the key properties of tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane?

tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane has a molecular weight of 530.71 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane is sourced from PubChem (CID 142488583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).