(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one

C17H22N4O — CID 95346896

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one
SMILESCc1cnn(CCN[C@@H](C)C(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C17H22N4O/c1-13-11-19-20(12-13)10-8-18-14(2)17(22)21-9-7-15-5-3-4-6-16(15)21/h3-6,11-12,14,18H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyKTFXBQSFWHXCGZ-AWEZNQCLSA-N
MW298.39 g/mol
LogP1.76
Rot. Bonds5

About (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one

(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one (PubChem CID 95346896) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one
PubChem CID95346896
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one
SMILESCc1cnn(CCN[C@@H](C)C(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C17H22N4O/c1-13-11-19-20(12-13)10-8-18-14(2)17(22)21-9-7-15-5-3-4-6-16(15)21/h3-6,11-12,14,18H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyKTFXBQSFWHXCGZ-AWEZNQCLSA-N
XLogP1.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroindol-1-yl-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanone
CID 172891765
N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984117
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-ethylurea
CID 46383476
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348089
ethyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348137
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(3-methylbutyl)urea
CID 46383468
1-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2-methylpropyl)urea
CID 92881544
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-methylurea
CID 46383472
(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one
CID 2455303
N-tert-butyl-2-[2-(4-methylpyrazol-1-yl)ethylamino]propanamide
CID 113232712
(2R)-N-[2-(1H-indol-3-yl)ethyl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]propanamide
CID 95607706
phenyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348139

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one (CID 95346896) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one is Cc1cnn(CCN[C@@H](C)C(=O)N2CCc3ccccc32)c1.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one?
The InChIKey is KTFXBQSFWHXCGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-11-19-20(12-13)10-8-18-14(2)17(22)21-9-7-15-5-3-4-6-16(15)21/h3-6,11-12,14,18H,7-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one has a molecular weight of 298.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propan-1-one is sourced from PubChem (CID 95346896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).