[(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate

C20H26N2O2 — CID 144524222

IUPAC[(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate
SMILESCC(C)C1[C@H](OC(=O)c2ccc3cc[nH]c3c2)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C20H26N2O2/c1-12(2)19-17-7-6-15(22(17)3)11-18(19)24-20(23)14-5-4-13-8-9-21-16(13)10-14/h4-5,8-10,12,15,17-19,21H,6-7,11H2,1-3H3/t15-,17+,18-,19?/m1/s1
InChIKeyFRIHOMIUEFMKNI-RETMSFNHSA-N
MW326.44 g/mol
LogP3.83
Rot. Bonds3

About [(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate

[(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate (PubChem CID 144524222) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate.

Molecular Properties

Compound Name[(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate
PubChem CID144524222
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name[(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate
SMILESCC(C)C1[C@H](OC(=O)c2ccc3cc[nH]c3c2)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C20H26N2O2/c1-12(2)19-17-7-6-15(22(17)3)11-18(19)24-20(23)14-5-4-13-8-9-21-16(13)10-14/h4-5,8-10,12,15,17-19,21H,6-7,11H2,1-3H3/t15-,17+,18-,19?/m1/s1
InChIKeyFRIHOMIUEFMKNI-RETMSFNHSA-N
XLogP3.83
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate?
The IUPAC name of [(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate (CID 144524222) is [(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate.
What is the SMILES notation for [(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate?
The canonical SMILES for [(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate is CC(C)C1[C@H](OC(=O)c2ccc3cc[nH]c3c2)C[C@H]2CC[C@@H]1N2C.
What is the InChIKey of [(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate?
The InChIKey is FRIHOMIUEFMKNI-RETMSFNHSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-12(2)19-17-7-6-15(22(17)3)11-18(19)24-20(23)14-5-4-13-8-9-21-16(13)10-14/h4-5,8-10,12,15,17-19,21H,6-7,11H2,1-3H3/t15-,17+,18-,19?/m1/s1.
What are the key properties of [(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate?
[(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate is sourced from PubChem (CID 144524222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).