N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

C32H35FN2O5 — CID 23958237

About N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (PubChem CID 23958237) has the molecular formula C32H35FN2O5 and a molecular weight of 546.64 g/mol. Its IUPAC name is N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• PubChem CID: 23958237
• Molecular Formula: C32H35FN2O5
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(O[C@H](CCO)[C@@H](C(C)(C)F)[C@@H]2C)C(=O)N3Cc2ccccc2)cc1
• InChI: InChI=1S/C32H35FN2O5/c1-20-28(31(2,3)33)27(16-17-36)40-32(20)25-18-23(34-29(37)22-10-13-24(39-4)14-11-22)12-15-26(25)35(30(32)38)19-21-8-6-5-7-9-21/h5-15,18,20,27-28,36H,16-17,19H2,1-4H3,(H,34,37)/t20-,27+,28-,32+/m0/s1
• InChIKey: NKDDEYLAZSKGSI-JLOJGFKFSA-N
• XLogP: 5.47
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (CID 23958237) is N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(O[C@H](CCO)[C@@H](C(C)(C)F)[C@@H]2C)C(=O)N3Cc2ccccc2)cc1.

What is the InChIKey of N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The InChIKey is NKDDEYLAZSKGSI-JLOJGFKFSA-N. The full InChI is InChI=1S/C32H35FN2O5/c1-20-28(31(2,3)33)27(16-17-36)40-32(20)25-18-23(34-29(37)22-10-13-24(39-4)14-11-22)12-15-26(25)35(30(32)38)19-21-8-6-5-7-9-21/h5-15,18,20,27-28,36H,16-17,19H2,1-4H3,(H,34,37)/t20-,27+,28-,32+/m0/s1.

What are the key properties of N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide has a molecular weight of 546.64 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 23958237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).