(2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride

C20H32Cl2N4O2 — CID 119857356

IUPAC(2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(CC(=O)N2CCc3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C20H30N4O2.2ClH/c1-15(2)13-17(21)20(26)23-11-9-22(10-12-23)14-19(25)24-8-7-16-5-3-4-6-18(16)24;;/h3-6,15,17H,7-14,21H2,1-2H3;2*1H/t17-;;/m0../s1
InChIKeyRXCXWJZIIPBHEB-RMRYJAPISA-N
MW431.41 g/mol
LogP1.94
Rot. Bonds5

About (2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride

(2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride (PubChem CID 119857356) has the molecular formula C20H32Cl2N4O2 and a molecular weight of 431.41 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
PubChem CID119857356
Molecular FormulaC20H32Cl2N4O2
Molecular Weight431.41 g/mol
Exact Mass430.19
IUPAC Name(2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(CC(=O)N2CCc3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C20H30N4O2.2ClH/c1-15(2)13-17(21)20(26)23-11-9-22(10-12-23)14-19(25)24-8-7-16-5-3-4-6-18(16)24;;/h3-6,15,17H,7-14,21H2,1-2H3;2*1H/t17-;;/m0../s1
InChIKeyRXCXWJZIIPBHEB-RMRYJAPISA-N
XLogP1.94
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride
CID 120669812
2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120798614
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 119134857
4-amino-1-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]pentan-1-one
CID 120565523
N-[1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 55869916
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9207032
1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 55960141
1-(2,3-dihydroindol-1-yl)-2-[4-(3-methylcyclobutanecarbonyl)piperazin-1-yl]ethanone
CID 75361771
N-[1-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 86903006
2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one
CID 133065864
(2S)-2-amino-4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119834293
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride (CID 119857356) is (2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride is CC(C)C[C@H](N)C(=O)N1CCN(CC(=O)N2CCc3ccccc32)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The InChIKey is RXCXWJZIIPBHEB-RMRYJAPISA-N. The full InChI is InChI=1S/C20H30N4O2.2ClH/c1-15(2)13-17(21)20(26)23-11-9-22(10-12-23)14-19(25)24-8-7-16-5-3-4-6-18(16)24;;/h3-6,15,17H,7-14,21H2,1-2H3;2*1H/t17-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride has a molecular weight of 431.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride is sourced from PubChem (CID 119857356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).