methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride

C17H25ClN2O2 — CID 120849439

IUPACmethyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@]1(C)CN(Cc2cccc3c2NCC3)C[C@H]1C.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-12-9-19(11-17(12,2)16(20)21-3)10-14-6-4-5-13-7-8-18-15(13)14;/h4-6,12,18H,7-11H2,1-3H3;1H/t12-,17-;/m1./s1
InChIKeyMAVXYZSNKNLVFI-JSUROZADSA-N
MW324.85 g/mol
LogP2.71
Rot. Bonds3

About methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride

methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride (PubChem CID 120849439) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride
PubChem CID120849439
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Namemethyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@]1(C)CN(Cc2cccc3c2NCC3)C[C@H]1C.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-12-9-19(11-17(12,2)16(20)21-3)10-14-6-4-5-13-7-8-18-15(13)14;/h4-6,12,18H,7-11H2,1-3H3;1H/t12-,17-;/m1./s1
InChIKeyMAVXYZSNKNLVFI-JSUROZADSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride (CID 120849439) is methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@]1(C)CN(Cc2cccc3c2NCC3)C[C@H]1C.Cl.
What is the InChIKey of methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is MAVXYZSNKNLVFI-JSUROZADSA-N. The full InChI is InChI=1S/C17H24N2O2.ClH/c1-12-9-19(11-17(12,2)16(20)21-3)10-14-6-4-5-13-7-8-18-15(13)14;/h4-6,12,18H,7-11H2,1-3H3;1H/t12-,17-;/m1./s1.
What are the key properties of methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride?
methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 324.85 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 120849439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).