2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide

C20H22N2O2S — CID 97414049

IUPAC2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide
SMILESCn1cc([C@H](O)CNC(=O)CSCc2ccccc2)c2ccccc21
InChIInChI=1S/C20H22N2O2S/c1-22-12-17(16-9-5-6-10-18(16)22)19(23)11-21-20(24)14-25-13-15-7-3-2-4-8-15/h2-10,12,19,23H,11,13-14H2,1H3,(H,21,24)/t19-/m1/s1
InChIKeyRKVRGICAIRQSHB-LJQANCHMSA-N
MW354.48 g/mol
LogP3.26
Rot. Bonds7

About 2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide

2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide (PubChem CID 97414049) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide
PubChem CID97414049
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide
SMILESCn1cc([C@H](O)CNC(=O)CSCc2ccccc2)c2ccccc21
InChIInChI=1S/C20H22N2O2S/c1-22-12-17(16-9-5-6-10-18(16)22)19(23)11-21-20(24)14-25-13-15-7-3-2-4-8-15/h2-10,12,19,23H,11,13-14H2,1H3,(H,21,24)/t19-/m1/s1
InChIKeyRKVRGICAIRQSHB-LJQANCHMSA-N
XLogP3.26
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 90535057
1-benzhydryl-3-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]urea
CID 90535339
(E)-N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-3-phenylprop-2-enamide
CID 97414006
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
2-(2-fluorophenoxy)-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide
CID 97414037
2-bromo-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]benzamide
CID 71788673
1-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 71788722
N'-(2,6-dimethylphenyl)-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]oxamide
CID 90535246
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]naphthalene-2-carboxamide
CID 90535044
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 111119811
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-N'-(2-methylphenyl)oxamide
CID 90535235
4-(dimethylamino)-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]benzamide
CID 90535031

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide (CID 97414049) is 2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide is Cn1cc([C@H](O)CNC(=O)CSCc2ccccc2)c2ccccc21.
What is the InChIKey of 2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide?
The InChIKey is RKVRGICAIRQSHB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-22-12-17(16-9-5-6-10-18(16)22)19(23)11-21-20(24)14-25-13-15-7-3-2-4-8-15/h2-10,12,19,23H,11,13-14H2,1H3,(H,21,24)/t19-/m1/s1.
What are the key properties of 2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide?
2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide is sourced from PubChem (CID 97414049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).