tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate

C33H33ClN2O5 — CID 177472509

About tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate

tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate (PubChem CID 177472509) has the molecular formula C33H33ClN2O5 and a molecular weight of 573.09 g/mol. Its IUPAC name is tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate
• PubChem CID: 177472509
• Molecular Formula: C33H33ClN2O5
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.21
• IUPAC Name: tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate
• SMILES: CCC1=C(c2ccccc2NC(=O)OC(C)(C)C)C(=O)O[C@]2(C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)C1C
• InChI: InChI=1S/C33H33ClN2O5/c1-6-23-20(2)33(25-18-22(34)16-17-27(25)36(30(33)38)19-21-12-8-7-9-13-21)40-29(37)28(23)24-14-10-11-15-26(24)35-31(39)41-32(3,4)5/h7-18,20H,6,19H2,1-5H3,(H,35,39)/t20?,33-/m1/s1
• InChIKey: FVJIDRIXWVSOHO-BWINOHOKSA-N
• XLogP: 7.49
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate (CID 177472509) is tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate is CCC1=C(c2ccccc2NC(=O)OC(C)(C)C)C(=O)O[C@]2(C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)C1C.

What is the InChIKey of tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate?

The InChIKey is FVJIDRIXWVSOHO-BWINOHOKSA-N. The full InChI is InChI=1S/C33H33ClN2O5/c1-6-23-20(2)33(25-18-22(34)16-17-27(25)36(30(33)38)19-21-12-8-7-9-13-21)40-29(37)28(23)24-14-10-11-15-26(24)35-31(39)41-32(3,4)5/h7-18,20H,6,19H2,1-5H3,(H,35,39)/t20?,33-/m1/s1.

What are the key properties of tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate?

tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate has a molecular weight of 573.09 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate is sourced from PubChem (CID 177472509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).