tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H35N3O2 — CID 139271047

About tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 139271047) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 139271047
• Molecular Formula: C30H35N3O2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.27
• IUPAC Name: tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCc1ccc(C(C)(C)c2cc3ccc(C#N)cc3[nH]2)cc1C1=CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H35N3O2/c1-7-21-10-11-24(30(5,6)27-17-23-9-8-20(19-31)16-26(23)32-27)18-25(21)22-12-14-33(15-13-22)28(34)35-29(2,3)4/h8-12,16-18,32H,7,13-15H2,1-6H3
• InChIKey: IOCYDCFOVAZYQE-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 69.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 139271047) is tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCc1ccc(C(C)(C)c2cc3ccc(C#N)cc3[nH]2)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is IOCYDCFOVAZYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-7-21-10-11-24(30(5,6)27-17-23-9-8-20(19-31)16-26(23)32-27)18-25(21)22-12-14-33(15-13-22)28(34)35-29(2,3)4/h8-12,16-18,32H,7,13-15H2,1-6H3.

What are the key properties of tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-(6-cyano-1H-indol-2-yl)propan-2-yl]-2-ethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 139271047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).