(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one

C22H26N2O3S — CID 40771718

IUPAC(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@]2(O)C(=O)N(CN3CCCCCC3)c3ccccc32)s1
InChIInChI=1S/C22H26N2O3S/c1-16-10-11-20(28-16)19(25)14-22(27)17-8-4-5-9-18(17)24(21(22)26)15-23-12-6-2-3-7-13-23/h4-5,8-11,27H,2-3,6-7,12-15H2,1H3/t22-/m1/s1
InChIKeyRYSGWZVGPOZSEY-JOCHJYFZSA-N
MW398.53 g/mol
LogP3.70
Rot. Bonds5

About (3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one

(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (PubChem CID 40771718) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
PubChem CID40771718
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@]2(O)C(=O)N(CN3CCCCCC3)c3ccccc32)s1
InChIInChI=1S/C22H26N2O3S/c1-16-10-11-20(28-16)19(25)14-22(27)17-8-4-5-9-18(17)24(21(22)26)15-23-12-6-2-3-7-13-23/h4-5,8-11,27H,2-3,6-7,12-15H2,1H3/t22-/m1/s1
InChIKeyRYSGWZVGPOZSEY-JOCHJYFZSA-N
XLogP3.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 1425708
(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
(3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 9350109
(3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 40771694
(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425662
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425650
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 9350048
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ylmethyl)indol-2-one
CID 17078154
3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 45259116
(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
CID 28924579

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (CID 40771718) is (3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is Cc1ccc(C(=O)C[C@]2(O)C(=O)N(CN3CCCCCC3)c3ccccc32)s1.
What is the InChIKey of (3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The InChIKey is RYSGWZVGPOZSEY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-16-10-11-20(28-16)19(25)14-22(27)17-8-4-5-9-18(17)24(21(22)26)15-23-12-6-2-3-7-13-23/h4-5,8-11,27H,2-3,6-7,12-15H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one has a molecular weight of 398.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 40771718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).