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

C36H40FN5O5 — CID 23902528

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

N-[4-[[(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23902528) has the molecular formula C36H40FN5O5 and a molecular weight of 641.74 g/mol. Its IUPAC name is N-[4-[[(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23902528
• Molecular Formula: C36H40FN5O5
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.30
• IUPAC Name: N-[4-[[(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(CCO)nn5)[C@@H](C(C)(C)F)[C@@H]4C)c4ccccc43)cc2)cc1
• InChI: InChI=1S/C36H40FN5O5/c1-23-32(35(2,3)37)31(17-19-41-22-27(18-20-43)39-40-41)47-36(23)29-7-5-6-8-30(29)42(34(36)45)21-24-9-13-26(14-10-24)38-33(44)25-11-15-28(46-4)16-12-25/h5-16,22-23,31-32,43H,17-21H2,1-4H3,(H,38,44)/t23-,31+,32-,36+/m0/s1
• InChIKey: LTTYEJFHTICYNH-QODIPKBCSA-N
• XLogP: 5.31
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23902528) is N-[4-[[(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[4-[[(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(CCO)nn5)[C@@H](C(C)(C)F)[C@@H]4C)c4ccccc43)cc2)cc1.

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

The InChIKey is LTTYEJFHTICYNH-QODIPKBCSA-N. The full InChI is InChI=1S/C36H40FN5O5/c1-23-32(35(2,3)37)31(17-19-41-22-27(18-20-43)39-40-41)47-36(23)29-7-5-6-8-30(29)42(34(36)45)21-24-9-13-26(14-10-24)38-33(44)25-11-15-28(46-4)16-12-25/h5-16,22-23,31-32,43H,17-21H2,1-4H3,(H,38,44)/t23-,31+,32-,36+/m0/s1.

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

N-[4-[[(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 641.74 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23902528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).