(2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride

C17H26Cl2N4O — CID 119958095

IUPAC(2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride
SMILESCC1CN(C)CCN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl.Cl
InChIInChI=1S/C17H24N4O.2ClH/c1-12-11-20(2)7-8-21(12)17(22)15(18)9-13-10-19-16-6-4-3-5-14(13)16;;/h3-6,10,12,15,19H,7-9,11,18H2,1-2H3;2*1H/t12?,15-;;/m0../s1
InChIKeyFSXTXAKZVJJBNP-SAGBWDNISA-N
MW373.33 g/mol
LogP2.04
Rot. Bonds3

About (2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride

(2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride (PubChem CID 119958095) has the molecular formula C17H26Cl2N4O and a molecular weight of 373.33 g/mol. Its IUPAC name is (2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride
PubChem CID119958095
Molecular FormulaC17H26Cl2N4O
Molecular Weight373.33 g/mol
Exact Mass372.15
IUPAC Name(2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride
SMILESCC1CN(C)CCN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl.Cl
InChIInChI=1S/C17H24N4O.2ClH/c1-12-11-20(2)7-8-21(12)17(22)15(18)9-13-10-19-16-6-4-3-5-14(13)16;;/h3-6,10,12,15,19H,7-9,11,18H2,1-2H3;2*1H/t12?,15-;;/m0../s1
InChIKeyFSXTXAKZVJJBNP-SAGBWDNISA-N
XLogP2.04
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride with MolForge

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Related Compounds

2-amino-1-(2,4-dimethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 114350949
2-amino-3-(1H-indol-3-yl)-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774384
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97093757
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119956827
(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 69042546
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
(2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119957336
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride (CID 119958095) is (2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride is CC1CN(C)CCN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride?
The InChIKey is FSXTXAKZVJJBNP-SAGBWDNISA-N. The full InChI is InChI=1S/C17H24N4O.2ClH/c1-12-11-20(2)7-8-21(12)17(22)15(18)9-13-10-19-16-6-4-3-5-14(13)16;;/h3-6,10,12,15,19H,7-9,11,18H2,1-2H3;2*1H/t12?,15-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride?
(2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride has a molecular weight of 373.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119958095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).