4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide

C34H38BrFN6O4Si — CID 23929205

IUPAC4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(Cc1cccc(NC(=O)c3ccc(N)cc3)c1)c1ccc(Br)cc12
InChIInChI=1S/C34H38BrFN6O4Si/c1-21-31(47(2,3)36)30(13-15-41-20-27(14-16-43)39-40-41)46-34(21)28-18-24(35)9-12-29(28)42(33(34)45)19-22-5-4-6-26(17-22)38-32(44)23-7-10-25(37)11-8-23/h4-12,17-18,20-21,30-31,43H,13-16,19,37H2,1-3H3,(H,38,44)/t21-,30+,31-,34+/m0/s1
InChIKeyHARDNOPUHUEKOX-JTDKONCUSA-N
MW721.70 g/mol
LogP5.82
Rot. Bonds10

About 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide

4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (PubChem CID 23929205) has the molecular formula C34H38BrFN6O4Si and a molecular weight of 721.70 g/mol. Its IUPAC name is 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
PubChem CID23929205
Molecular FormulaC34H38BrFN6O4Si
Molecular Weight721.70 g/mol
Exact Mass720.19
IUPAC Name4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(Cc1cccc(NC(=O)c3ccc(N)cc3)c1)c1ccc(Br)cc12
InChIInChI=1S/C34H38BrFN6O4Si/c1-21-31(47(2,3)36)30(13-15-41-20-27(14-16-43)39-40-41)46-34(21)28-18-24(35)9-12-29(28)42(33(34)45)19-22-5-4-6-26(17-22)38-32(44)23-7-10-25(37)11-8-23/h4-12,17-18,20-21,30-31,43H,13-16,19,37H2,1-3H3,(H,38,44)/t21-,30+,31-,34+/m0/s1
InChIKeyHARDNOPUHUEKOX-JTDKONCUSA-N
XLogP5.82
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.70
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Analyze 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide with MolForge

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Related Compounds

4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23873280
N-[3-[[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23816734
4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23984831
N-[4-[[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23816725
N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23984827
N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23984809
N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23872876
4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23872873
N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23901691
(2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
CID 23788249
(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23929471
methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23984171

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?
The IUPAC name of 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (CID 23929205) is 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?
The canonical SMILES for 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(Cc1cccc(NC(=O)c3ccc(N)cc3)c1)c1ccc(Br)cc12.
What is the InChIKey of 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?
The InChIKey is HARDNOPUHUEKOX-JTDKONCUSA-N. The full InChI is InChI=1S/C34H38BrFN6O4Si/c1-21-31(47(2,3)36)30(13-15-41-20-27(14-16-43)39-40-41)46-34(21)28-18-24(35)9-12-29(28)42(33(34)45)19-22-5-4-6-26(17-22)38-32(44)23-7-10-25(37)11-8-23/h4-12,17-18,20-21,30-31,43H,13-16,19,37H2,1-3H3,(H,38,44)/t21-,30+,31-,34+/m0/s1.
What are the key properties of 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?
4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide has a molecular weight of 721.70 g/mol, XLogP of 5.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 23929205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).