(3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one

C41H35N5O4 — CID 23874569

About (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23874569) has the molecular formula C41H35N5O4 and a molecular weight of 661.76 g/mol. Its IUPAC name is (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23874569
• Molecular Formula: C41H35N5O4
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.27
• IUPAC Name: (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@H]1C[C@@H](CCn2cc([C@H](O)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)c4cccc5cccc3c45)cc12
• InChI: InChI=1S/C41H35N5O4/c1-26-22-31(20-21-44-25-34(42-43-44)38(47)29-12-6-3-7-13-29)50-41(26)33-23-30(18-19-35(33)45(40(41)49)24-27-10-4-2-5-11-27)46-36-17-9-15-28-14-8-16-32(37(28)36)39(46)48/h2-19,23,25-26,31,38,47H,20-22,24H2,1H3/t26-,31+,38+,41+/m0/s1
• InChIKey: HQYXAXGKAIRQIY-QUMREMQESA-N
• XLogP: 7.06
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23874569) is (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one is C[C@H]1C[C@@H](CCn2cc([C@H](O)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)c4cccc5cccc3c45)cc12.

What is the InChIKey of (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is HQYXAXGKAIRQIY-QUMREMQESA-N. The full InChI is InChI=1S/C41H35N5O4/c1-26-22-31(20-21-44-25-34(42-43-44)38(47)29-12-6-3-7-13-29)50-41(26)33-23-30(18-19-35(33)45(40(41)49)24-27-10-4-2-5-11-27)46-36-17-9-15-28-14-8-16-32(37(28)36)39(46)48/h2-19,23,25-26,31,38,47H,20-22,24H2,1H3/t26-,31+,38+,41+/m0/s1.

What are the key properties of (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?

(3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 661.76 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23874569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).