tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate

C39H40N4O4 — CID 25152394

About tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate

tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate (PubChem CID 25152394) has the molecular formula C39H40N4O4 and a molecular weight of 628.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate
• PubChem CID: 25152394
• Molecular Formula: C39H40N4O4
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.30
• IUPAC Name: tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate
• SMILES: Cc1ccc2c(c1)cc(C1=CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC1)n2C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H40N4O4/c1-23(2)31-18-26(21-40)19-32-35(31)46-37(42-32)29-14-12-28(13-15-29)36(44)41-22-25-8-10-27(11-9-25)34-20-30-17-24(3)7-16-33(30)43(34)38(45)47-39(4,5)6/h7,10,12-20,23,25H,8-9,11,22H2,1-6H3,(H,41,44)
• InChIKey: YNSBWOUSZSCIBH-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 110.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate (CID 25152394) is tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate is Cc1ccc2c(c1)cc(C1=CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC1)n2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate?

The InChIKey is YNSBWOUSZSCIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O4/c1-23(2)31-18-26(21-40)19-32-35(31)46-37(42-32)29-14-12-28(13-15-29)36(44)41-22-25-8-10-27(11-9-25)34-20-30-17-24(3)7-16-33(30)43(34)38(45)47-39(4,5)6/h7,10,12-20,23,25H,8-9,11,22H2,1-6H3,(H,41,44).

What are the key properties of tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate?

tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate has a molecular weight of 628.77 g/mol, XLogP of 9.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]cyclohexen-1-yl]-5-methylindole-1-carboxylate is sourced from PubChem (CID 25152394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).