5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide

C22H25ClN2O4S — CID 123916303

IUPAC5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)[nH]c3ccc(Cl)cc23)cc(C)c1C
InChIInChI=1S/C22H25ClN2O4S/c1-13-10-17(11-14(2)15(13)3)29-9-5-6-18-19-12-16(23)7-8-20(19)24-21(18)22(26)25-30(4,27)28/h7-8,10-12,24H,5-6,9H2,1-4H3,(H,25,26)
InChIKeyJWZJLPXBENKXOJ-UHFFFAOYSA-N
MW448.97 g/mol
LogP4.45
Rot. Bonds7

About 5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide

5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide (PubChem CID 123916303) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is 5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide
PubChem CID123916303
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)[nH]c3ccc(Cl)cc23)cc(C)c1C
InChIInChI=1S/C22H25ClN2O4S/c1-13-10-17(11-14(2)15(13)3)29-9-5-6-18-19-12-16(23)7-8-20(19)24-21(18)22(26)25-30(4,27)28/h7-8,10-12,24H,5-6,9H2,1-4H3,(H,25,26)
InChIKeyJWZJLPXBENKXOJ-UHFFFAOYSA-N
XLogP4.45
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide
CID 90085641
N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide
CID 90083863
6-chloro-3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide
CID 118521974
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
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 118521920
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90082781
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083154
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90085780
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 118522006
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083898
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90082783

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide (CID 123916303) is 5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)[nH]c3ccc(Cl)cc23)cc(C)c1C.
What is the InChIKey of 5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The InChIKey is JWZJLPXBENKXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-13-10-17(11-14(2)15(13)3)29-9-5-6-18-19-12-16(23)7-8-20(19)24-21(18)22(26)25-30(4,27)28/h7-8,10-12,24H,5-6,9H2,1-4H3,(H,25,26).
What are the key properties of 5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide?
5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide has a molecular weight of 448.97 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 123916303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).