2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid

C26H30N2O7S — CID 70640245

IUPAC2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
SMILESCCOC(=O)c1ccc2c(C3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)C3)cn(CC(=O)O)c2c1
InChIInChI=1S/C26H30N2O7S/c1-4-34-26(31)18-5-10-22-23(15-27(16-25(29)30)24(22)13-18)19-11-12-28(14-19)36(32,33)21-8-6-20(7-9-21)35-17(2)3/h5-10,13,15,17,19H,4,11-12,14,16H2,1-3H3,(H,29,30)
InChIKeyWBSDDLCKGNWTED-UHFFFAOYSA-N
MW514.60 g/mol
LogP3.87
Rot. Bonds9

About 2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid

2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid (PubChem CID 70640245) has the molecular formula C26H30N2O7S and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
PubChem CID70640245
Molecular FormulaC26H30N2O7S
Molecular Weight514.60 g/mol
Exact Mass514.18
IUPAC Name2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
SMILESCCOC(=O)c1ccc2c(C3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)C3)cn(CC(=O)O)c2c1
InChIInChI=1S/C26H30N2O7S/c1-4-34-26(31)18-5-10-22-23(15-27(16-25(29)30)24(22)13-18)19-11-12-28(14-19)36(32,33)21-8-6-20(7-9-21)35-17(2)3/h5-10,13,15,17,19H,4,11-12,14,16H2,1-3H3,(H,29,30)
InChIKeyWBSDDLCKGNWTED-UHFFFAOYSA-N
XLogP3.87
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-morpholin-4-yl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid;hydrochloride
CID 157185929
2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid
CID 163893926
2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933179
2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933278
2-[6-cyano-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 71106371
2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933197
2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
CID 59559330
2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933263
2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 59559456
2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
CID 71102833
2-[7-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933218
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid (CID 70640245) is 2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid is CCOC(=O)c1ccc2c(C3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)C3)cn(CC(=O)O)c2c1.
What is the InChIKey of 2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?
The InChIKey is WBSDDLCKGNWTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7S/c1-4-34-26(31)18-5-10-22-23(15-27(16-25(29)30)24(22)13-18)19-11-12-28(14-19)36(32,33)21-8-6-20(7-9-21)35-17(2)3/h5-10,13,15,17,19H,4,11-12,14,16H2,1-3H3,(H,29,30).
What are the key properties of 2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?
2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid has a molecular weight of 514.60 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 70640245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).