3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride

C19H27ClN4O — CID 90231913

IUPAC3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride
SMILESC[C@@H]1CN([C@@H](C)C(=O)N2CC(C)(C)c3ccc(C#N)cc32)CCN1.Cl
InChIInChI=1S/C19H26N4O.ClH/c1-13-11-22(8-7-21-13)14(2)18(24)23-12-19(3,4)16-6-5-15(10-20)9-17(16)23;/h5-6,9,13-14,21H,7-8,11-12H2,1-4H3;1H/t13-,14+;/m1./s1
InChIKeyMWZAENPFBKJOAC-DFQHDRSWSA-N
MW362.91 g/mol
LogP2.29
Rot. Bonds2

About 3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride

3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride (PubChem CID 90231913) has the molecular formula C19H27ClN4O and a molecular weight of 362.91 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride
PubChem CID90231913
Molecular FormulaC19H27ClN4O
Molecular Weight362.91 g/mol
Exact Mass362.19
IUPAC Name3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride
SMILESC[C@@H]1CN([C@@H](C)C(=O)N2CC(C)(C)c3ccc(C#N)cc32)CCN1.Cl
InChIInChI=1S/C19H26N4O.ClH/c1-13-11-22(8-7-21-13)14(2)18(24)23-12-19(3,4)16-6-5-15(10-20)9-17(16)23;/h5-6,9,13-14,21H,7-8,11-12H2,1-4H3;1H/t13-,14+;/m1./s1
InChIKeyMWZAENPFBKJOAC-DFQHDRSWSA-N
XLogP2.29
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride (CID 90231913) is 3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride is C[C@@H]1CN([C@@H](C)C(=O)N2CC(C)(C)c3ccc(C#N)cc32)CCN1.Cl.
What is the InChIKey of 3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride?
The InChIKey is MWZAENPFBKJOAC-DFQHDRSWSA-N. The full InChI is InChI=1S/C19H26N4O.ClH/c1-13-11-22(8-7-21-13)14(2)18(24)23-12-19(3,4)16-6-5-15(10-20)9-17(16)23;/h5-6,9,13-14,21H,7-8,11-12H2,1-4H3;1H/t13-,14+;/m1./s1.
What are the key properties of 3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride?
3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride has a molecular weight of 362.91 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride is sourced from PubChem (CID 90231913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).