(5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C19H29ClN2O — CID 120629796

IUPAC(5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCc3cc(C(C)(C)C)ccc32)CCN1.Cl
InChIInChI=1S/C19H28N2O.ClH/c1-13-11-15(7-9-20-13)18(22)21-10-8-14-12-16(19(2,3)4)5-6-17(14)21;/h5-6,12-13,15,20H,7-11H2,1-4H3;1H/t13-,15-;/m0./s1
InChIKeyWVAPQYGEVWGCEB-SLHAJLBXSA-N
MW336.91 g/mol
LogP3.68
Rot. Bonds1

About (5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

(5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120629796) has the molecular formula C19H29ClN2O and a molecular weight of 336.91 g/mol. Its IUPAC name is (5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120629796
Molecular FormulaC19H29ClN2O
Molecular Weight336.91 g/mol
Exact Mass336.20
IUPAC Name(5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCc3cc(C(C)(C)C)ccc32)CCN1.Cl
InChIInChI=1S/C19H28N2O.ClH/c1-13-11-15(7-9-20-13)18(22)21-10-8-14-12-16(19(2,3)4)5-6-17(14)21;/h5-6,12-13,15,20H,7-11H2,1-4H3;1H/t13-,15-;/m0./s1
InChIKeyWVAPQYGEVWGCEB-SLHAJLBXSA-N
XLogP3.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of (5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120629796) is (5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for (5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for (5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is C[C@H]1C[C@@H](C(=O)N2CCc3cc(C(C)(C)C)ccc32)CCN1.Cl.
What is the InChIKey of (5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is WVAPQYGEVWGCEB-SLHAJLBXSA-N. The full InChI is InChI=1S/C19H28N2O.ClH/c1-13-11-15(7-9-20-13)18(22)21-10-8-14-12-16(19(2,3)4)5-6-17(14)21;/h5-6,12-13,15,20H,7-11H2,1-4H3;1H/t13-,15-;/m0./s1.
What are the key properties of (5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
(5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 336.91 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120629796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).