benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C22H22FN3O3 — CID 67410225

IUPACbenzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2c[nH]c3cc(F)ccc23)C2NC[C@H](O)C21
InChIInChI=1S/C22H22FN3O3/c23-14-6-7-15-16(9-24-18(15)8-14)17-11-26(21-19(27)10-25-20(17)21)22(28)29-12-13-4-2-1-3-5-13/h1-9,17,19-21,24-25,27H,10-12H2/t17?,19-,20?,21?/m0/s1
InChIKeyVSBYIFDKYQINCQ-NAFKWGRYSA-N
MW395.43 g/mol
LogP2.74
Rot. Bonds3

About benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67410225) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67410225
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Namebenzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2c[nH]c3cc(F)ccc23)C2NC[C@H](O)C21
InChIInChI=1S/C22H22FN3O3/c23-14-6-7-15-16(9-24-18(15)8-14)17-11-26(21-19(27)10-25-20(17)21)22(28)29-12-13-4-2-1-3-5-13/h1-9,17,19-21,24-25,27H,10-12H2/t17?,19-,20?,21?/m0/s1
InChIKeyVSBYIFDKYQINCQ-NAFKWGRYSA-N
XLogP2.74
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 143960712
benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 123187485
benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 159995896
4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 159201097
4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 163919229
tert-butyl 2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67410833
tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 143960918
benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 160884503
benzyl N-[(6-fluoro-1H-indol-3-yl)-phenylmethyl]carbamate
CID 71746186
ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
CID 73427464
ethyl 4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
CID 138453465
1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate
CID 67082250

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67410225) is benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is O=C(OCc1ccccc1)N1CC(c2c[nH]c3cc(F)ccc23)C2NC[C@H](O)C21.
What is the InChIKey of benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is VSBYIFDKYQINCQ-NAFKWGRYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-14-6-7-15-16(9-24-18(15)8-14)17-11-26(21-19(27)10-25-20(17)21)22(28)29-12-13-4-2-1-3-5-13/h1-9,17,19-21,24-25,27H,10-12H2/t17?,19-,20?,21?/m0/s1.
What are the key properties of benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67410225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).