tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate

C31H38N4O3 — CID 58257724

About tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate

tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate (PubChem CID 58257724) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate
• PubChem CID: 58257724
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate
• SMILES: Cc1nc(CC2CCN(c3ccc4c(c3)CCN4)CC2)nc(C(=O)OC(C)(C)C)c1OCc1ccccc1
• InChI: InChI=1S/C31H38N4O3/c1-21-29(37-20-23-8-6-5-7-9-23)28(30(36)38-31(2,3)4)34-27(33-21)18-22-13-16-35(17-14-22)25-10-11-26-24(19-25)12-15-32-26/h5-11,19,22,32H,12-18,20H2,1-4H3
• InChIKey: IREXNXWWKZEANV-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate?

The IUPAC name of tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate (CID 58257724) is tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate is Cc1nc(CC2CCN(c3ccc4c(c3)CCN4)CC2)nc(C(=O)OC(C)(C)C)c1OCc1ccccc1.

What is the InChIKey of tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate?

The InChIKey is IREXNXWWKZEANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-21-29(37-20-23-8-6-5-7-9-23)28(30(36)38-31(2,3)4)34-27(33-21)18-22-13-16-35(17-14-22)25-10-11-26-24(19-25)12-15-32-26/h5-11,19,22,32H,12-18,20H2,1-4H3.

What are the key properties of tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate?

tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate is sourced from PubChem (CID 58257724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).