3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide

C35H34Cl2N2O3S — CID 144800781

IUPAC3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide
SMILESCc1cc(OCCCc2cn(CCC(=O)NSc3ccc(OCc4ccccc4)cc3)c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C35H34Cl2N2O3S/c1-24-19-30(20-25(2)35(24)37)41-18-6-9-27-22-39(33-21-28(36)10-15-32(27)33)17-16-34(40)38-43-31-13-11-29(12-14-31)42-23-26-7-4-3-5-8-26/h3-5,7-8,10-15,19-22H,6,9,16-18,23H2,1-2H3,(H,38,40)
InChIKeyUEQBHSAJOXXGIA-UHFFFAOYSA-N
MW633.64 g/mol
LogP9.37
Rot. Bonds13

About 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide

3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide (PubChem CID 144800781) has the molecular formula C35H34Cl2N2O3S and a molecular weight of 633.64 g/mol. Its IUPAC name is 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide
PubChem CID144800781
Molecular FormulaC35H34Cl2N2O3S
Molecular Weight633.64 g/mol
Exact Mass632.17
IUPAC Name3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide
SMILESCc1cc(OCCCc2cn(CCC(=O)NSc3ccc(OCc4ccccc4)cc3)c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C35H34Cl2N2O3S/c1-24-19-30(20-25(2)35(24)37)41-18-6-9-27-22-39(33-21-28(36)10-15-32(27)33)17-16-34(40)38-43-31-13-11-29(12-14-31)42-23-26-7-4-3-5-8-26/h3-5,7-8,10-15,19-22H,6,9,16-18,23H2,1-2H3,(H,38,40)
InChIKeyUEQBHSAJOXXGIA-UHFFFAOYSA-N
XLogP9.37
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.64
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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
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-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfanylbutanamide
CID 144800786
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-phenylpropanamide
CID 113103062
3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide
CID 144800762
2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
CID 175656623
1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one
CID 83937135
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183538
6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole
CID 117178543
N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16978995
3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxyindol-3-yl]propanoic acid
CID 19372228

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide?
The IUPAC name of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide (CID 144800781) is 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide?
The canonical SMILES for 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide is Cc1cc(OCCCc2cn(CCC(=O)NSc3ccc(OCc4ccccc4)cc3)c3cc(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide?
The InChIKey is UEQBHSAJOXXGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2N2O3S/c1-24-19-30(20-25(2)35(24)37)41-18-6-9-27-22-39(33-21-28(36)10-15-32(27)33)17-16-34(40)38-43-31-13-11-29(12-14-31)42-23-26-7-4-3-5-8-26/h3-5,7-8,10-15,19-22H,6,9,16-18,23H2,1-2H3,(H,38,40).
What are the key properties of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide?
3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide has a molecular weight of 633.64 g/mol, XLogP of 9.37, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-(4-phenylmethoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 144800781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).