5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate

C26H27NO4 — CID 138978796

IUPAC5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2C(=CC1)c1ccccc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H27NO4/c1-26(2,3)31-25(29)27-22-13-9-8-12-19(22)20-15-14-18(24(28)30-4)16-21(23(20)27)17-10-6-5-7-11-17/h5-13,15-16,21,23H,14H2,1-4H3/t21-,23-/m0/s1
InChIKeyWBERDYMMPWRTGA-GMAHTHKFSA-N
MW417.51 g/mol
LogP5.48
Rot. Bonds2

About 5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate

5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate (PubChem CID 138978796) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate
PubChem CID138978796
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2C(=CC1)c1ccccc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H27NO4/c1-26(2,3)31-25(29)27-22-13-9-8-12-19(22)20-15-14-18(24(28)30-4)16-21(23(20)27)17-10-6-5-7-11-17/h5-13,15-16,21,23H,14H2,1-4H3/t21-,23-/m0/s1
InChIKeyWBERDYMMPWRTGA-GMAHTHKFSA-N
XLogP5.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate with MolForge

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Related Compounds

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CID 141389257
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tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
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tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate
CID 102343189
tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate
CID 134960195
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate
CID 156629327
tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate
CID 146032902
tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate
CID 132538156
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
methyl (3S,4R)-4-ethoxy-3-phenylcyclopentene-1-carboxylate
CID 10514560

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate (CID 138978796) is 5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate is COC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2C(=CC1)c1ccccc1N2C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate?
The InChIKey is WBERDYMMPWRTGA-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H27NO4/c1-26(2,3)31-25(29)27-22-13-9-8-12-19(22)20-15-14-18(24(28)30-4)16-21(23(20)27)17-10-6-5-7-11-17/h5-13,15-16,21,23H,14H2,1-4H3/t21-,23-/m0/s1.
What are the key properties of 5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate?
5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate has a molecular weight of 417.51 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate is sourced from PubChem (CID 138978796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).