methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate

C21H29FN2O4S — CID 130440196

IUPACmethyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCS(=O)(=O)N(C)C1CCC(c2c(C)n(CC(=O)OC)c3ccc(F)cc23)CC1
InChIInChI=1S/C21H29FN2O4S/c1-5-29(26,27)23(3)17-9-6-15(7-10-17)21-14(2)24(13-20(25)28-4)19-11-8-16(22)12-18(19)21/h8,11-12,15,17H,5-7,9-10,13H2,1-4H3
InChIKeyJSSIARIETZFNDL-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate

methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 130440196) has the molecular formula C21H29FN2O4S and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID130440196
Molecular FormulaC21H29FN2O4S
Molecular Weight424.54 g/mol
Exact Mass424.18
IUPAC Namemethyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCS(=O)(=O)N(C)C1CCC(c2c(C)n(CC(=O)OC)c3ccc(F)cc23)CC1
InChIInChI=1S/C21H29FN2O4S/c1-5-29(26,27)23(3)17-9-6-15(7-10-17)21-14(2)24(13-20(25)28-4)19-11-8-16(22)12-18(19)21/h8,11-12,15,17H,5-7,9-10,13H2,1-4H3
InChIKeyJSSIARIETZFNDL-UHFFFAOYSA-N
XLogP3.57
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate
CID 130440217
methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate
CID 130433721
2-[3-[4-(ethylamino)cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 130433726
methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate
CID 130422541
2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid
CID 130422471
2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid
CID 130433697
methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate
CID 130422546
2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
CID 130433701
2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid
CID 130433688
2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
CID 130422447
2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid
CID 146667423
2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid
CID 145030288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 130440196) is methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate is CCS(=O)(=O)N(C)C1CCC(c2c(C)n(CC(=O)OC)c3ccc(F)cc23)CC1.
What is the InChIKey of methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is JSSIARIETZFNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O4S/c1-5-29(26,27)23(3)17-9-6-15(7-10-17)21-14(2)24(13-20(25)28-4)19-11-8-16(22)12-18(19)21/h8,11-12,15,17H,5-7,9-10,13H2,1-4H3.
What are the key properties of methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate?
methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 424.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 130440196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).