N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

C22H28N2O2S — CID 90582278

IUPACN-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCC(O)c2ccc3c(c2)CCN3C)cc1
InChIInChI=1S/C22H28N2O2S/c1-15(2)27-19-7-4-16(5-8-19)12-22(26)23-14-21(25)18-6-9-20-17(13-18)10-11-24(20)3/h4-9,13,15,21,25H,10-12,14H2,1-3H3,(H,23,26)
InChIKeyVJHNMBMJQNYLSX-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.57
Rot. Bonds7

About N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 90582278) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID90582278
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCC(O)c2ccc3c(c2)CCN3C)cc1
InChIInChI=1S/C22H28N2O2S/c1-15(2)27-19-7-4-16(5-8-19)12-22(26)23-14-21(25)18-6-9-20-17(13-18)10-11-24(20)3/h4-9,13,15,21,25H,10-12,14H2,1-3H3,(H,23,26)
InChIKeyVJHNMBMJQNYLSX-UHFFFAOYSA-N
XLogP3.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 90582281
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-methylpropanamide
CID 90582111
2-(4-fluorophenyl)sulfanyl-N-[(2S)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]acetamide
CID 129373664
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 90582123
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-3-phenylpropanamide
CID 90582153
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 90582216
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 90582117
N-[(2S)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 129373617
2-(2-chloro-6-fluorophenyl)-N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]acetamide
CID 90582324
3-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]propanamide
CID 129373696
3-(2-fluorophenyl)-N-[(2S)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]propanamide
CID 129373702
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]furan-3-carboxamide
CID 90582320

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 90582278) is N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)NCC(O)c2ccc3c(c2)CCN3C)cc1.
What is the InChIKey of N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is VJHNMBMJQNYLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-15(2)27-19-7-4-16(5-8-19)12-22(26)23-14-21(25)18-6-9-20-17(13-18)10-11-24(20)3/h4-9,13,15,21,25H,10-12,14H2,1-3H3,(H,23,26).
What are the key properties of N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 384.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 90582278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).