2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile

C21H23N5O3S — CID 10434458

IUPAC2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(C3C(=O)Nc4ccc(C#N)cc43)nc2)CC1
InChIInChI=1S/C21H23N5O3S/c1-14(2)25-7-9-26(10-8-25)30(28,29)16-4-6-19(23-13-16)20-17-11-15(12-22)3-5-18(17)24-21(20)27/h3-6,11,13-14,20H,7-10H2,1-2H3,(H,24,27)
InChIKeyNULGHQKSLULIMX-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.75
Rot. Bonds4

About 2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile

2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile (PubChem CID 10434458) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile.

Molecular Properties

Compound Name2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile
PubChem CID10434458
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(C3C(=O)Nc4ccc(C#N)cc43)nc2)CC1
InChIInChI=1S/C21H23N5O3S/c1-14(2)25-7-9-26(10-8-25)30(28,29)16-4-6-19(23-13-16)20-17-11-15(12-22)3-5-18(17)24-21(20)27/h3-6,11,13-14,20H,7-10H2,1-2H3,(H,24,27)
InChIKeyNULGHQKSLULIMX-UHFFFAOYSA-N
XLogP1.75
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile?
The IUPAC name of 2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile (CID 10434458) is 2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile.
What is the SMILES notation for 2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile?
The canonical SMILES for 2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile is CC(C)N1CCN(S(=O)(=O)c2ccc(C3C(=O)Nc4ccc(C#N)cc43)nc2)CC1.
What is the InChIKey of 2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile?
The InChIKey is NULGHQKSLULIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14(2)25-7-9-26(10-8-25)30(28,29)16-4-6-19(23-13-16)20-17-11-15(12-22)3-5-18(17)24-21(20)27/h3-6,11,13-14,20H,7-10H2,1-2H3,(H,24,27).
What are the key properties of 2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile?
2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile has a molecular weight of 425.51 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1,3-dihydroindole-5-carbonitrile is sourced from PubChem (CID 10434458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).