(3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one

C35H39BrN4O4 — CID 23789105

IUPAC(3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc(C(C)(C)[C@@H]2[C@@H](CCn3cc([C@H](O)c4ccccc4)nn3)O[C@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@H]2C)cc1
InChIInChI=1S/C35H39BrN4O4/c1-21-18-26-31(27(36)19-21)39(5)33(42)35(26)22(2)30(34(3,4)24-12-14-25(43-6)15-13-24)29(44-35)16-17-40-20-28(37-38-40)32(41)23-10-8-7-9-11-23/h7-15,18-20,22,29-30,32,41H,16-17H2,1-6H3/t22-,29+,30-,32+,35+/m0/s1
InChIKeyKNERNHKHOZMIGE-UBPWAUTASA-N
MW659.63 g/mol
LogP6.33
Rot. Bonds8

About (3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one

(3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23789105) has the molecular formula C35H39BrN4O4 and a molecular weight of 659.63 g/mol. Its IUPAC name is (3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23789105
Molecular FormulaC35H39BrN4O4
Molecular Weight659.63 g/mol
Exact Mass658.22
IUPAC Name(3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc(C(C)(C)[C@@H]2[C@@H](CCn3cc([C@H](O)c4ccccc4)nn3)O[C@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@H]2C)cc1
InChIInChI=1S/C35H39BrN4O4/c1-21-18-26-31(27(36)19-21)39(5)33(42)35(26)22(2)30(34(3,4)24-12-14-25(43-6)15-13-24)29(44-35)16-17-40-20-28(37-38-40)32(41)23-10-8-7-9-11-23/h7-15,18-20,22,29-30,32,41H,16-17H2,1-6H3/t22-,29+,30-,32+,35+/m0/s1
InChIKeyKNERNHKHOZMIGE-UBPWAUTASA-N
XLogP6.33
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.63
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[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-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23958298
(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'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one
CID 23844382
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one
CID 23956408
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
CID 23900353
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
CID 23984195
(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
(3S,3'R,4'S,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23789144
(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
(3R,3'R,4'S,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23863841
(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-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23986159
(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23777096

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one (CID 23789105) is (3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one is COc1ccc(C(C)(C)[C@@H]2[C@@H](CCn3cc([C@H](O)c4ccccc4)nn3)O[C@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@H]2C)cc1.
What is the InChIKey of (3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is KNERNHKHOZMIGE-UBPWAUTASA-N. The full InChI is InChI=1S/C35H39BrN4O4/c1-21-18-26-31(27(36)19-21)39(5)33(42)35(26)22(2)30(34(3,4)24-12-14-25(43-6)15-13-24)29(44-35)16-17-40-20-28(37-38-40)32(41)23-10-8-7-9-11-23/h7-15,18-20,22,29-30,32,41H,16-17H2,1-6H3/t22-,29+,30-,32+,35+/m0/s1.
What are the key properties of (3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
(3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 659.63 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,4'R,5'R)-7-bromo-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23789105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).