(3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one

C22H25N3O3 — CID 40771694

IUPAC(3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(CN2CCCCCC2)c2ccccc21)c1ccccn1
InChIInChI=1S/C22H25N3O3/c26-20(18-10-5-6-12-23-18)15-22(28)17-9-3-4-11-19(17)25(21(22)27)16-24-13-7-1-2-8-14-24/h3-6,9-12,28H,1-2,7-8,13-16H2/t22-/m0/s1
InChIKeySCJKKZFRQQTLQG-QFIPXVFZSA-N
MW379.46 g/mol
LogP2.72
Rot. Bonds5

About (3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one

(3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one (PubChem CID 40771694) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
PubChem CID40771694
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(CN2CCCCCC2)c2ccccc21)c1ccccn1
InChIInChI=1S/C22H25N3O3/c26-20(18-10-5-6-12-23-18)15-22(28)17-9-3-4-11-19(17)25(21(22)27)16-24-13-7-1-2-8-14-24/h3-6,9-12,28H,1-2,7-8,13-16H2/t22-/m0/s1
InChIKeySCJKKZFRQQTLQG-QFIPXVFZSA-N
XLogP2.72
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one with MolForge

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Related Compounds

(3S)-3-hydroxy-3-(2-oxopropyl)-1-(piperidin-1-ylmethyl)indol-2-one
CID 748064
(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 1425972
(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425987
(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40771718
(3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 9350109
(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7270818
(3S)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-(3-phenylpropyl)indol-2-one
CID 7281333
ethyl 2-[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]acetate
CID 2927588
3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131259
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ylmethyl)indol-2-one
CID 17078154
(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7282038
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 7357496

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?
The IUPAC name of (3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one (CID 40771694) is (3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one.
What is the SMILES notation for (3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?
The canonical SMILES for (3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one is O=C(C[C@@]1(O)C(=O)N(CN2CCCCCC2)c2ccccc21)c1ccccn1.
What is the InChIKey of (3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?
The InChIKey is SCJKKZFRQQTLQG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-20(18-10-5-6-12-23-18)15-22(28)17-9-3-4-11-19(17)25(21(22)27)16-24-13-7-1-2-8-14-24/h3-6,9-12,28H,1-2,7-8,13-16H2/t22-/m0/s1.
What are the key properties of (3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?
(3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one has a molecular weight of 379.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one is sourced from PubChem (CID 40771694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).