[(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid

C21H21F3N2O5 — CID 25173178

IUPAC[(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OC1C[C@@H]2CC3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O3.C2HF3O2/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;3-2(4,5)1(6)7/h1-4,9,11-14,20H,5-8,10H2;(H,6,7)/t11?,12-,13-,14?;/m0./s1
InChIKeyHAIUJDWYBCGYHI-YQSIAGQOSA-N
MW438.40 g/mol
LogP3.15
Rot. Bonds2

About [(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid

[(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 25173178) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is [(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID25173178
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name[(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OC1C[C@@H]2CC3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O3.C2HF3O2/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;3-2(4,5)1(6)7/h1-4,9,11-14,20H,5-8,10H2;(H,6,7)/t11?,12-,13-,14?;/m0./s1
InChIKeyHAIUJDWYBCGYHI-YQSIAGQOSA-N
XLogP3.15
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate
CID 67363432
[(5S)-10-oxo-12-azatricyclo[7.3.0.03,12]dodecan-5-yl] 1H-indole-3-carboxylate
CID 70314846
[(3S,7R,10R)-10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate
CID 91617591
(10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl) quinoline-4-carboxylate;hydrochloride
CID 70044127
2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 164512876
methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 57330916
[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 89080474
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-deuterio-1H-indole-3-carboxylate
CID 89080439
1-azatricyclo[3.3.1.13,7]decan-4-yl 1H-indole-3-carboxylate
CID 25050290
(10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 4-(dimethylamino)benzoate
CID 18963014
[(1R,5S,6R)-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1H-indole-3-carboxylate
CID 23376538
ethane;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 91288381

Frequently Asked Questions

What is the IUPAC name of [(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 25173178) is [(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OC1C[C@@H]2CC3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HAIUJDWYBCGYHI-YQSIAGQOSA-N. The full InChI is InChI=1S/C19H20N2O3.C2HF3O2/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;3-2(4,5)1(6)7/h1-4,9,11-14,20H,5-8,10H2;(H,6,7)/t11?,12-,13-,14?;/m0./s1.
What are the key properties of [(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid?
[(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 438.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25173178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).