bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride

C34H41ClN4O4 — CID 70071061

IUPACbis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl
InChIInChI=1S/2C17H20N2O2.ClH/c2*1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;/h2*2-5,10-13,18H,6-9H2,1H3;1H/t2*11-,12+,13?;
InChIKeyCVDKWDSXDMTKQC-NZBDJEOASA-N
MW605.18 g/mol
LogP6.32
Rot. Bonds4

About bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride

bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride (PubChem CID 70071061) has the molecular formula C34H41ClN4O4 and a molecular weight of 605.18 g/mol. Its IUPAC name is bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride.

Molecular Properties

Compound Namebis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride
PubChem CID70071061
Molecular FormulaC34H41ClN4O4
Molecular Weight605.18 g/mol
Exact Mass604.28
IUPAC Namebis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl
InChIInChI=1S/2C17H20N2O2.ClH/c2*1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;/h2*2-5,10-13,18H,6-9H2,1H3;1H/t2*11-,12+,13?;
InChIKeyCVDKWDSXDMTKQC-NZBDJEOASA-N
XLogP6.32
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride?
The IUPAC name of bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride (CID 70071061) is bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride.
What is the SMILES notation for bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride?
The canonical SMILES for bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride is CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl.
What is the InChIKey of bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride?
The InChIKey is CVDKWDSXDMTKQC-NZBDJEOASA-N. The full InChI is InChI=1S/2C17H20N2O2.ClH/c2*1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;/h2*2-5,10-13,18H,6-9H2,1H3;1H/t2*11-,12+,13?;.
What are the key properties of bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride?
bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride has a molecular weight of 605.18 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);hydrochloride is sourced from PubChem (CID 70071061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).