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

C44H41N5O5 — CID 23930501

IUPAC(3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@H]1[C@H](C(C)(C)O)[C@@H](CCn2cc([C@H](O)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)c4cccc5cccc3c45)cc12
InChIInChI=1S/C44H41N5O5/c1-27-39(43(2,3)53)37(22-23-47-26-34(45-46-47)40(50)30-14-8-5-9-15-30)54-44(27)33-24-31(20-21-35(33)48(42(44)52)25-28-12-6-4-7-13-28)49-36-19-11-17-29-16-10-18-32(38(29)36)41(49)51/h4-21,24,26-27,37,39-40,50,53H,22-23,25H2,1-3H3/t27-,37+,39-,40+,44+/m0/s1
InChIKeyOGTKJESYFNCZKG-STCZWTJVSA-N
MW719.84 g/mol
LogP7.06
Rot. Bonds9

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

(3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23930501) has the molecular formula C44H41N5O5 and a molecular weight of 719.84 g/mol. Its IUPAC name is (3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one
PubChem CID23930501
Molecular FormulaC44H41N5O5
Molecular Weight719.84 g/mol
Exact Mass719.31
IUPAC Name(3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@H]1[C@H](C(C)(C)O)[C@@H](CCn2cc([C@H](O)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)c4cccc5cccc3c45)cc12
InChIInChI=1S/C44H41N5O5/c1-27-39(43(2,3)53)37(22-23-47-26-34(45-46-47)40(50)30-14-8-5-9-15-30)54-44(27)33-24-31(20-21-35(33)48(42(44)52)25-28-12-6-4-7-13-28)49-36-19-11-17-29-16-10-18-32(38(29)36)41(49)51/h4-21,24,26-27,37,39-40,50,53H,22-23,25H2,1-3H3/t27-,37+,39-,40+,44+/m0/s1
InChIKeyOGTKJESYFNCZKG-STCZWTJVSA-N
XLogP7.06
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23902530
(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
(3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23846742
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23873313
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23984485
(3R,3'S,4'S,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23789171
5-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23873087
5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one
CID 23787435
N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23930487
(3S,3'S,4'R,5'S)-1-benzyl-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23844506
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23817063
(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23789236

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23930501) is (3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-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,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one is C[C@H]1[C@H](C(C)(C)O)[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,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is OGTKJESYFNCZKG-STCZWTJVSA-N. The full InChI is InChI=1S/C44H41N5O5/c1-27-39(43(2,3)53)37(22-23-47-26-34(45-46-47)40(50)30-14-8-5-9-15-30)54-44(27)33-24-31(20-21-35(33)48(42(44)52)25-28-12-6-4-7-13-28)49-36-19-11-17-29-16-10-18-32(38(29)36)41(49)51/h4-21,24,26-27,37,39-40,50,53H,22-23,25H2,1-3H3/t27-,37+,39-,40+,44+/m0/s1.
What are the key properties of (3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?
(3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 719.84 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23930501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).