(3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one

C21H30N2O2 — CID 167076799

IUPAC(3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one
SMILESCC(C)[C@@H]1CCC(C)(CCC(C)[C@H]2C(=O)Nc3ccccc32)NC1=O
InChIInChI=1S/C21H30N2O2/c1-13(2)15-10-12-21(4,23-19(15)24)11-9-14(3)18-16-7-5-6-8-17(16)22-20(18)25/h5-8,13-15,18H,9-12H2,1-4H3,(H,22,25)(H,23,24)/t14?,15-,18+,21?/m0/s1
InChIKeyUNBRSYUDBSXFKH-LVURXURCSA-N
MW342.48 g/mol
LogP4.08
Rot. Bonds5

About (3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one

(3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one (PubChem CID 167076799) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one
PubChem CID167076799
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one
SMILESCC(C)[C@@H]1CCC(C)(CCC(C)[C@H]2C(=O)Nc3ccccc32)NC1=O
InChIInChI=1S/C21H30N2O2/c1-13(2)15-10-12-21(4,23-19(15)24)11-9-14(3)18-16-7-5-6-8-17(16)22-20(18)25/h5-8,13-15,18H,9-12H2,1-4H3,(H,22,25)(H,23,24)/t14?,15-,18+,21?/m0/s1
InChIKeyUNBRSYUDBSXFKH-LVURXURCSA-N
XLogP4.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one?
The IUPAC name of (3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one (CID 167076799) is (3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one is CC(C)[C@@H]1CCC(C)(CCC(C)[C@H]2C(=O)Nc3ccccc32)NC1=O.
What is the InChIKey of (3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one?
The InChIKey is UNBRSYUDBSXFKH-LVURXURCSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-13(2)15-10-12-21(4,23-19(15)24)11-9-14(3)18-16-7-5-6-8-17(16)22-20(18)25/h5-8,13-15,18H,9-12H2,1-4H3,(H,22,25)(H,23,24)/t14?,15-,18+,21?/m0/s1.
What are the key properties of (3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one?
(3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one has a molecular weight of 342.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(5S)-2-methyl-6-oxo-5-propan-2-ylpiperidin-2-yl]butan-2-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 167076799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).