2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C26H30ClN3O5S — CID 130305672

IUPAC2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(Cl)cc43)C2C2CCC2)cc1
InChIInChI=1S/C26H30ClN3O5S/c1-3-35-19-8-10-20(11-9-19)36(33,34)29-15-16(2)25(26(29)17-5-4-6-17)30-23-13-18(27)7-12-21(23)22(28-30)14-24(31)32/h7-13,16-17,25-26H,3-6,14-15H2,1-2H3,(H,31,32)/t16-,25-,26?/m1/s1
InChIKeyOHPKWUQEXRYWJA-RGZICDNISA-N
MW532.06 g/mol
LogP4.77
Rot. Bonds8

About 2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 130305672) has the molecular formula C26H30ClN3O5S and a molecular weight of 532.06 g/mol. Its IUPAC name is 2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID130305672
Molecular FormulaC26H30ClN3O5S
Molecular Weight532.06 g/mol
Exact Mass531.16
IUPAC Name2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(Cl)cc43)C2C2CCC2)cc1
InChIInChI=1S/C26H30ClN3O5S/c1-3-35-19-8-10-20(11-9-19)36(33,34)29-15-16(2)25(26(29)17-5-4-6-17)30-23-13-18(27)7-12-21(23)22(28-30)14-24(31)32/h7-13,16-17,25-26H,3-6,14-15H2,1-2H3,(H,31,32)/t16-,25-,26?/m1/s1
InChIKeyOHPKWUQEXRYWJA-RGZICDNISA-N
XLogP4.77
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.06
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 130305672) is 2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(Cl)cc43)C2C2CCC2)cc1.
What is the InChIKey of 2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is OHPKWUQEXRYWJA-RGZICDNISA-N. The full InChI is InChI=1S/C26H30ClN3O5S/c1-3-35-19-8-10-20(11-9-19)36(33,34)29-15-16(2)25(26(29)17-5-4-6-17)30-23-13-18(27)7-12-21(23)22(28-30)14-24(31)32/h7-13,16-17,25-26H,3-6,14-15H2,1-2H3,(H,31,32)/t16-,25-,26?/m1/s1.
What are the key properties of 2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 532.06 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 130305672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).