4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide

C20H20Cl2N2O4S — CID 90085641

IUPAC4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)[nH]c3cccc(Cl)c23)ccc1Cl
InChIInChI=1S/C20H20Cl2N2O4S/c1-12-11-13(8-9-15(12)21)28-10-4-5-14-18-16(22)6-3-7-17(18)23-19(14)20(25)24-29(2,26)27/h3,6-9,11,23H,4-5,10H2,1-2H3,(H,24,25)
InChIKeyBMOUDEHLGASSSV-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.48
Rot. Bonds7

About 4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide

4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide (PubChem CID 90085641) has the molecular formula C20H20Cl2N2O4S and a molecular weight of 455.36 g/mol. Its IUPAC name is 4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide
PubChem CID90085641
Molecular FormulaC20H20Cl2N2O4S
Molecular Weight455.36 g/mol
Exact Mass454.05
IUPAC Name4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)[nH]c3cccc(Cl)c23)ccc1Cl
InChIInChI=1S/C20H20Cl2N2O4S/c1-12-11-13(8-9-15(12)21)28-10-4-5-14-18-16(22)6-3-7-17(18)23-19(14)20(25)24-29(2,26)27/h3,6-9,11,23H,4-5,10H2,1-2H3,(H,24,25)
InChIKeyBMOUDEHLGASSSV-UHFFFAOYSA-N
XLogP4.48
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide
CID 123916303
4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083842
N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide
CID 90083863
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid
CID 90083112
N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide
CID 148785463
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(2-phenoxyethylsulfonyl)-1H-indole-2-carboxamide
CID 90080930
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide
CID 123256933
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 21129483
2-(4-chloro-3-methylphenoxy)ethyl N-(2,6-dimethylphenyl)carbamate
CID 5095007
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide
CID 144593321
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 118522006

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide (CID 90085641) is 4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)[nH]c3cccc(Cl)c23)ccc1Cl.
What is the InChIKey of 4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide?
The InChIKey is BMOUDEHLGASSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4S/c1-12-11-13(8-9-15(12)21)28-10-4-5-14-18-16(22)6-3-7-17(18)23-19(14)20(25)24-29(2,26)27/h3,6-9,11,23H,4-5,10H2,1-2H3,(H,24,25).
What are the key properties of 4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide?
4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide has a molecular weight of 455.36 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 90085641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).