2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid

C23H26N2O5S — CID 90274103

IUPAC2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3cc(CC(=O)O)c4ccccc43)C2)cc1
InChIInChI=1S/C23H26N2O5S/c1-3-30-18-8-10-19(11-9-18)31(28,29)24-13-16(2)22(15-24)25-14-17(12-23(26)27)20-6-4-5-7-21(20)25/h4-11,14,16,22H,3,12-13,15H2,1-2H3,(H,26,27)/t16-,22+/m1/s1
InChIKeyHUNVZSCAHPZMMK-ZHRRBRCNSA-N
MW442.54 g/mol
LogP3.55
Rot. Bonds7

About 2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid

2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid (PubChem CID 90274103) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid
PubChem CID90274103
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3cc(CC(=O)O)c4ccccc43)C2)cc1
InChIInChI=1S/C23H26N2O5S/c1-3-30-18-8-10-19(11-9-18)31(28,29)24-13-16(2)22(15-24)25-14-17(12-23(26)27)20-6-4-5-7-21(20)25/h4-11,14,16,22H,3,12-13,15H2,1-2H3,(H,26,27)/t16-,22+/m1/s1
InChIKeyHUNVZSCAHPZMMK-ZHRRBRCNSA-N
XLogP3.55
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444614
2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
CID 90274144
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
CID 129003855
3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one
CID 138403338
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767116
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
(3S,4S)-4-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122104095
2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444565

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid (CID 90274103) is 2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3cc(CC(=O)O)c4ccccc43)C2)cc1.
What is the InChIKey of 2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid?
The InChIKey is HUNVZSCAHPZMMK-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-3-30-18-8-10-19(11-9-18)31(28,29)24-13-16(2)22(15-24)25-14-17(12-23(26)27)20-6-4-5-7-21(20)25/h4-11,14,16,22H,3,12-13,15H2,1-2H3,(H,26,27)/t16-,22+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid has a molecular weight of 442.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid is sourced from PubChem (CID 90274103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).