2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide

C24H29ClN2O2S — CID 144800786

IUPAC2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide
SMILESCCC(C(=O)NSC)n1cc(CCCOc2cc(C)c(Cl)c(C)c2)c2ccccc21
InChIInChI=1S/C24H29ClN2O2S/c1-5-21(24(28)26-30-4)27-15-18(20-10-6-7-11-22(20)27)9-8-12-29-19-13-16(2)23(25)17(3)14-19/h6-7,10-11,13-15,21H,5,8-9,12H2,1-4H3,(H,26,28)
InChIKeyZJZAILJYDHTQRY-UHFFFAOYSA-N
MW445.03 g/mol
LogP6.27
Rot. Bonds9

About 2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide

2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide (PubChem CID 144800786) has the molecular formula C24H29ClN2O2S and a molecular weight of 445.03 g/mol. Its IUPAC name is 2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide
PubChem CID144800786
Molecular FormulaC24H29ClN2O2S
Molecular Weight445.03 g/mol
Exact Mass444.16
IUPAC Name2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide
SMILESCCC(C(=O)NSC)n1cc(CCCOc2cc(C)c(Cl)c(C)c2)c2ccccc21
InChIInChI=1S/C24H29ClN2O2S/c1-5-21(24(28)26-30-4)27-15-18(20-10-6-7-11-22(20)27)9-8-12-29-19-13-16(2)23(25)17(3)14-19/h6-7,10-11,13-15,21H,5,8-9,12H2,1-4H3,(H,26,28)
InChIKeyZJZAILJYDHTQRY-UHFFFAOYSA-N
XLogP6.27
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.03
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide
CID 144800781
2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]acetic acid;2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]acetic acid;2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]acetic acid;2-[4-chloro-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]acetic acid;2-[6-chloro-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]acetic acid;2-[3-(3-naphthalen-1-yloxypropyl)indol-1-yl]acetic acid
CID 162052478
2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
CID 110165930
N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
CID 16988779
N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide
CID 16979319
3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfonylpropanamide;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)-2-methylpropyl]indol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfonylpropanamide;3-[6-chloro-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]-N-methylsulfonylpropanamide;N-methylsulfonyl-3-[3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propanamide
CID 159411952
N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide
CID 16968785
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde
CID 99966920
N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16978995
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide
CID 123256933
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972593

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide?
The IUPAC name of 2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide (CID 144800786) is 2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide.
What is the SMILES notation for 2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide?
The canonical SMILES for 2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide is CCC(C(=O)NSC)n1cc(CCCOc2cc(C)c(Cl)c(C)c2)c2ccccc21.
What is the InChIKey of 2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide?
The InChIKey is ZJZAILJYDHTQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O2S/c1-5-21(24(28)26-30-4)27-15-18(20-10-6-7-11-22(20)27)9-8-12-29-19-13-16(2)23(25)17(3)14-19/h6-7,10-11,13-15,21H,5,8-9,12H2,1-4H3,(H,26,28).
What are the key properties of 2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide?
2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide has a molecular weight of 445.03 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide is sourced from PubChem (CID 144800786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).