methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

C27H38BrFN2O6Si — CID 23956250

IUPACmethyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
SMILESCOC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N3CCC[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(Br)ccc21
InChIInChI=1S/C27H38BrFN2O6Si/c1-17-25(38(3,4)29)22(15-23(33)30-13-7-8-19(30)16-32)37-27(17)20-14-18(28)10-11-21(20)31(26(27)35)12-6-5-9-24(34)36-2/h10-11,14,17,19,22,25,32H,5-9,12-13,15-16H2,1-4H3/t17-,19-,22+,25-,27+/m0/s1
InChIKeyRDDDWKMMDMPBPM-VBUMNVTQSA-N
MW613.60 g/mol
LogP4.29
Rot. Bonds9

About methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23956250) has the molecular formula C27H38BrFN2O6Si and a molecular weight of 613.60 g/mol. Its IUPAC name is methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
PubChem CID23956250
Molecular FormulaC27H38BrFN2O6Si
Molecular Weight613.60 g/mol
Exact Mass612.17
IUPAC Namemethyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
SMILESCOC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N3CCC[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(Br)ccc21
InChIInChI=1S/C27H38BrFN2O6Si/c1-17-25(38(3,4)29)22(15-23(33)30-13-7-8-19(30)16-32)37-27(17)20-14-18(28)10-11-21(20)31(26(27)35)12-6-5-9-24(34)36-2/h10-11,14,17,19,22,25,32H,5-9,12-13,15-16H2,1-4H3/t17-,19-,22+,25-,27+/m0/s1
InChIKeyRDDDWKMMDMPBPM-VBUMNVTQSA-N
XLogP4.29
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?
The IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23956250) is methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?
The canonical SMILES for methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N3CCC[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(Br)ccc21.
What is the InChIKey of methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?
The InChIKey is RDDDWKMMDMPBPM-VBUMNVTQSA-N. The full InChI is InChI=1S/C27H38BrFN2O6Si/c1-17-25(38(3,4)29)22(15-23(33)30-13-7-8-19(30)16-32)37-27(17)20-14-18(28)10-11-21(20)31(26(27)35)12-6-5-9-24(34)36-2/h10-11,14,17,19,22,25,32H,5-9,12-13,15-16H2,1-4H3/t17-,19-,22+,25-,27+/m0/s1.
What are the key properties of methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?
methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 613.60 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23956250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).