2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile

C17H20N4 — CID 121382703

IUPAC2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile
SMILESCC(C)N1C[C@@H](CC#N)c2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C17H20N4/c1-12(2)21-11-14(6-7-18)16-8-13(4-5-17(16)21)15-9-19-20(3)10-15/h4-5,8-10,12,14H,6,11H2,1-3H3/t14-/m1/s1
InChIKeyKVGXGKKWGXYUPI-CQSZACIVSA-N
MW280.38 g/mol
LogP3.31
Rot. Bonds3

About 2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile

2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile (PubChem CID 121382703) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile
PubChem CID121382703
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile
SMILESCC(C)N1C[C@@H](CC#N)c2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C17H20N4/c1-12(2)21-11-14(6-7-18)16-8-13(4-5-17(16)21)15-9-19-20(3)10-15/h4-5,8-10,12,14H,6,11H2,1-3H3/t14-/m1/s1
InChIKeyKVGXGKKWGXYUPI-CQSZACIVSA-N
XLogP3.31
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile?
The IUPAC name of 2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile (CID 121382703) is 2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile is CC(C)N1C[C@@H](CC#N)c2cc(-c3cnn(C)c3)ccc21.
What is the InChIKey of 2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile?
The InChIKey is KVGXGKKWGXYUPI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4/c1-12(2)21-11-14(6-7-18)16-8-13(4-5-17(16)21)15-9-19-20(3)10-15/h4-5,8-10,12,14H,6,11H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile?
2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile has a molecular weight of 280.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-(1-methylpyrazol-4-yl)-1-propan-2-yl-2,3-dihydroindol-3-yl]acetonitrile is sourced from PubChem (CID 121382703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).