trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid

C19H17NO4S — CID 146460863

IUPACtrans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3cccc([C@@H]4C[C@H]4C(=O)O)c32)cc1
InChIInChI=1S/C19H17NO4S/c1-12-5-7-14(8-6-12)25(23,24)20-10-9-13-3-2-4-15(18(13)20)16-11-17(16)19(21)22/h2-10,16-17H,11H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyHWMOOLOYVQRLFI-DLBZAZTESA-N
MW355.42 g/mol
LogP3.37
Rot. Bonds4

About trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid (PubChem CID 146460863) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid
PubChem CID146460863
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Nametrans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3cccc([C@@H]4C[C@H]4C(=O)O)c32)cc1
InChIInChI=1S/C19H17NO4S/c1-12-5-7-14(8-6-12)25(23,24)20-10-9-13-3-2-4-15(18(13)20)16-11-17(16)19(21)22/h2-10,16-17H,11H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyHWMOOLOYVQRLFI-DLBZAZTESA-N
XLogP3.37
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
4-[1-(benzenesulfonyl)indol-7-yl]piperazine-1-carboxylic acid
CID 22674223
[12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate
CID 72968094
5-(2-cyclopropylacetyl)-N-methyl-1-[[1-(4-methylphenyl)sulfonylindol-7-yl]methyl]-2-oxopyridine-3-carboxamide
CID 159798561
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
2-(2-chloro-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 68636272
1-(benzenesulfonyl)-7-bromoindole
CID 46738223
methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
CID 139561572
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-5-carboxamide
CID 175152929

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid (CID 146460863) is trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc3cccc([C@@H]4C[C@H]4C(=O)O)c32)cc1.
What is the InChIKey of trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid?
The InChIKey is HWMOOLOYVQRLFI-DLBZAZTESA-N. The full InChI is InChI=1S/C19H17NO4S/c1-12-5-7-14(8-6-12)25(23,24)20-10-9-13-3-2-4-15(18(13)20)16-11-17(16)19(21)22/h2-10,16-17H,11H2,1H3,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146460863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).