(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride

C28H36ClN3O2 — CID 45481255

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride
SMILESCN(C)CCCn1cc(C(=O)OC2CC3CCC(C2)N3C)c2cc(-c3ccccc3)ccc21.Cl
InChIInChI=1S/C28H35N3O2.ClH/c1-29(2)14-7-15-31-19-26(28(32)33-24-17-22-11-12-23(18-24)30(22)3)25-16-21(10-13-27(25)31)20-8-5-4-6-9-20;/h4-6,8-10,13,16,19,22-24H,7,11-12,14-15,17-18H2,1-3H3;1H
InChIKeyVWGTUHIFCRRAQR-UHFFFAOYSA-N
MW482.07 g/mol
LogP5.46
Rot. Bonds7

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride (PubChem CID 45481255) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride
PubChem CID45481255
Molecular FormulaC28H36ClN3O2
Molecular Weight482.07 g/mol
Exact Mass481.25
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride
SMILESCN(C)CCCn1cc(C(=O)OC2CC3CCC(C2)N3C)c2cc(-c3ccccc3)ccc21.Cl
InChIInChI=1S/C28H35N3O2.ClH/c1-29(2)14-7-15-31-19-26(28(32)33-24-17-22-11-12-23(18-24)30(22)3)25-16-21(10-13-27(25)31)20-8-5-4-6-9-20;/h4-6,8-10,13,16,19,22-24H,7,11-12,14-15,17-18H2,1-3H3;1H
InChIKeyVWGTUHIFCRRAQR-UHFFFAOYSA-N
XLogP5.46
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride (CID 45481255) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride is CN(C)CCCn1cc(C(=O)OC2CC3CCC(C2)N3C)c2cc(-c3ccccc3)ccc21.Cl.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride?
The InChIKey is VWGTUHIFCRRAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2.ClH/c1-29(2)14-7-15-31-19-26(28(32)33-24-17-22-11-12-23(18-24)30(22)3)25-16-21(10-13-27(25)31)20-8-5-4-6-9-20;/h4-6,8-10,13,16,19,22-24H,7,11-12,14-15,17-18H2,1-3H3;1H.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride has a molecular weight of 482.07 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-[3-(dimethylamino)propyl]-5-phenylindole-3-carboxylate;hydrochloride is sourced from PubChem (CID 45481255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).