6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate

C28H29F3N2O7 — CID 57186045

IUPAC6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(OCc3ccccc3)cc3c(c12)[C@H](COC(C)=O)CN3C(=O)OC(C)(C)C
InChIInChI=1S/C28H29F3N2O7/c1-15(34)38-14-17-12-33(26(36)40-27(2,3)4)18-11-19(39-13-16-9-7-6-8-10-16)23-21(20(17)18)22(25(35)37-5)24(32-23)28(29,30)31/h6-11,17,32H,12-14H2,1-5H3/t17-/m0/s1
InChIKeyQMCITQTYXOYEKJ-KRWDZBQOSA-N
MW562.54 g/mol
LogP5.95
Rot. Bonds6

About 6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate

6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate (PubChem CID 57186045) has the molecular formula C28H29F3N2O7 and a molecular weight of 562.54 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate
PubChem CID57186045
Molecular FormulaC28H29F3N2O7
Molecular Weight562.54 g/mol
Exact Mass562.19
IUPAC Name6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(OCc3ccccc3)cc3c(c12)[C@H](COC(C)=O)CN3C(=O)OC(C)(C)C
InChIInChI=1S/C28H29F3N2O7/c1-15(34)38-14-17-12-33(26(36)40-27(2,3)4)18-11-19(39-13-16-9-7-6-8-10-16)23-21(20(17)18)22(25(35)37-5)24(32-23)28(29,30)31/h6-11,17,32H,12-14H2,1-5H3/t17-/m0/s1
InChIKeyQMCITQTYXOYEKJ-KRWDZBQOSA-N
XLogP5.95
TPSA107.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 22872751
methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate
CID 162565715
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate
CID 10918841
tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carboxylate
CID 100942015
tert-butyl 1-(acetyloxymethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
CID 11279796
dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
CID 10694932
tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 146510736
tert-butyl (1S)-1-(chloromethyl)-8-[[2-[(2-methoxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indol-5-yl]carbamoyl]-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
CID 101142928
tert-butyl 8-cyano-5-phenylmethoxy-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10626864
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10526795
5-O-tert-butyl 12-O-methyl (4S,6R,7R,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate
CID 10627077

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate (CID 57186045) is 6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate is COC(=O)c1c(C(F)(F)F)[nH]c2c(OCc3ccccc3)cc3c(c12)[C@H](COC(C)=O)CN3C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate?
The InChIKey is QMCITQTYXOYEKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H29F3N2O7/c1-15(34)38-14-17-12-33(26(36)40-27(2,3)4)18-11-19(39-13-16-9-7-6-8-10-16)23-21(20(17)18)22(25(35)37-5)24(32-23)28(29,30)31/h6-11,17,32H,12-14H2,1-5H3/t17-/m0/s1.
What are the key properties of 6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate?
6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate has a molecular weight of 562.54 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate is sourced from PubChem (CID 57186045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).