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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Related Compounds

CID 44397731
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CID 71471950
CID 71471950
CID 71471953
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CID 71472011
CID 71472011
CID 44335828
CID 44335828
CID 164628027
CID 164628027
CID 168296932
CID 168296932
CID 70980868
CID 70980868
CID 71472168
CID 71472168
CID 89471983
CID 89471983
CID 90231916
CID 90231916

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).