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]-4-methoxybenzamide

C42H47N5O6Si — CID 23748678

IUPACN-[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]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(CCO)nn5)[C@@H]([Si](C)(C)c5ccc(OC)cc5)[C@@H]4C)c4ccccc43)c2)cc1
InChIInChI=1S/C42H47N5O6Si/c1-28-39(54(4,5)35-19-17-34(52-3)18-20-35)38(21-23-46-27-32(22-24-48)44-45-46)53-42(28)36-11-6-7-12-37(36)47(41(42)50)26-29-9-8-10-31(25-29)43-40(49)30-13-15-33(51-2)16-14-30/h6-20,25,27-28,38-39,48H,21-24,26H2,1-5H3,(H,43,49)/t28-,38+,39-,42+/m0/s1
InChIKeyFJTXBTCPEAANOJ-RRCVFHKYSA-N
MW745.95 g/mol
LogP5.94
Rot. Bonds13

About 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]-4-methoxybenzamide

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]-4-methoxybenzamide (PubChem CID 23748678) has the molecular formula C42H47N5O6Si and a molecular weight of 745.95 g/mol. Its IUPAC name is 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]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[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]-4-methoxybenzamide
PubChem CID23748678
Molecular FormulaC42H47N5O6Si
Molecular Weight745.95 g/mol
Exact Mass745.33
IUPAC NameN-[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]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(CCO)nn5)[C@@H]([Si](C)(C)c5ccc(OC)cc5)[C@@H]4C)c4ccccc43)c2)cc1
InChIInChI=1S/C42H47N5O6Si/c1-28-39(54(4,5)35-19-17-34(52-3)18-20-35)38(21-23-46-27-32(22-24-48)44-45-46)53-42(28)36-11-6-7-12-37(36)47(41(42)50)26-29-9-8-10-31(25-29)43-40(49)30-13-15-33(51-2)16-14-30/h6-20,25,27-28,38-39,48H,21-24,26H2,1-5H3,(H,43,49)/t28-,38+,39-,42+/m0/s1
InChIKeyFJTXBTCPEAANOJ-RRCVFHKYSA-N
XLogP5.94
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.95
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-4-methoxybenzamide?
The IUPAC name of 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]-4-methoxybenzamide (CID 23748678) is 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]-4-methoxybenzamide.
What is the SMILES notation for 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]-4-methoxybenzamide?
The canonical SMILES for 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]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(CCO)nn5)[C@@H]([Si](C)(C)c5ccc(OC)cc5)[C@@H]4C)c4ccccc43)c2)cc1.
What is the InChIKey of 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]-4-methoxybenzamide?
The InChIKey is FJTXBTCPEAANOJ-RRCVFHKYSA-N. The full InChI is InChI=1S/C42H47N5O6Si/c1-28-39(54(4,5)35-19-17-34(52-3)18-20-35)38(21-23-46-27-32(22-24-48)44-45-46)53-42(28)36-11-6-7-12-37(36)47(41(42)50)26-29-9-8-10-31(25-29)43-40(49)30-13-15-33(51-2)16-14-30/h6-20,25,27-28,38-39,48H,21-24,26H2,1-5H3,(H,43,49)/t28-,38+,39-,42+/m0/s1.
What are the key properties of 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]-4-methoxybenzamide?
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]-4-methoxybenzamide has a molecular weight of 745.95 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-methoxybenzamide is sourced from PubChem (CID 23748678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).