tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen

C31H36N4O2 — CID 164553671

About tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen

tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen (PubChem CID 164553671) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen
• PubChem CID: 164553671
• Molecular Formula: C31H36N4O2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.28
• IUPAC Name: tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen
• SMILES: Cc1cc(-c2[nH]c3cc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)nc4)ccc3c2C)cc(C)n1.[H][H]
• InChI: InChI=1S/C31H34N4O2.H2/c1-19-15-25(16-20(2)33-19)29-21(3)26-9-7-23(17-28(26)34-29)24-8-10-27(32-18-24)22-11-13-35(14-12-22)30(36)37-31(4,5)6;/h7-11,15-18,34H,12-14H2,1-6H3;1H
• InChIKey: UPRHQTXMHMVNOT-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen?

The IUPAC name of tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen (CID 164553671) is tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen.

What is the SMILES notation for tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen?

The canonical SMILES for tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen is Cc1cc(-c2[nH]c3cc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)nc4)ccc3c2C)cc(C)n1.[H][H].

What is the InChIKey of tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen?

The InChIKey is UPRHQTXMHMVNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2.H2/c1-19-15-25(16-20(2)33-19)29-21(3)26-9-7-23(17-28(26)34-29)24-8-10-27(32-18-24)22-11-13-35(14-12-22)30(36)37-31(4,5)6;/h7-11,15-18,34H,12-14H2,1-6H3;1H.

What are the key properties of tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen?

tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen has a molecular weight of 496.66 g/mol, XLogP of 7.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 164553671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).