2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid

C28H36N2O5S — CID 163893926

IUPAC2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(=O)O)c4c3CCC(C3CCCC3)=C4)C2)cc1
InChIInChI=1S/C28H36N2O5S/c1-19(2)35-23-8-10-24(11-9-23)36(33,34)30-14-13-22(16-30)26-17-29(18-28(31)32)27-15-21(7-12-25(26)27)20-5-3-4-6-20/h8-11,15,17,19-20,22H,3-7,12-14,16,18H2,1-2H3,(H,31,32)
InChIKeyQDYLDEOXKWQNQI-UHFFFAOYSA-N
MW512.67 g/mol
LogP5.06
Rot. Bonds8

About 2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid

2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid (PubChem CID 163893926) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is 2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid
PubChem CID163893926
Molecular FormulaC28H36N2O5S
Molecular Weight512.67 g/mol
Exact Mass512.23
IUPAC Name2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(=O)O)c4c3CCC(C3CCCC3)=C4)C2)cc1
InChIInChI=1S/C28H36N2O5S/c1-19(2)35-23-8-10-24(11-9-23)36(33,34)30-14-13-22(16-30)26-17-29(18-28(31)32)27-15-21(7-12-25(26)27)20-5-3-4-6-20/h8-11,15,17,19-20,22H,3-7,12-14,16,18H2,1-2H3,(H,31,32)
InChIKeyQDYLDEOXKWQNQI-UHFFFAOYSA-N
XLogP5.06
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
CID 70640245
2-[6-morpholin-4-yl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid;hydrochloride
CID 157185929
2-[6-cyano-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 71106371
2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933278
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-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933179
2-[7-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933218
2-[6-methoxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975297
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-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933197
2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
CID 70640058
2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
CID 59559330

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid (CID 163893926) is 2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(=O)O)c4c3CCC(C3CCCC3)=C4)C2)cc1.
What is the InChIKey of 2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid?
The InChIKey is QDYLDEOXKWQNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-19(2)35-23-8-10-24(11-9-23)36(33,34)30-14-13-22(16-30)26-17-29(18-28(31)32)27-15-21(7-12-25(26)27)20-5-3-4-6-20/h8-11,15,17,19-20,22H,3-7,12-14,16,18H2,1-2H3,(H,31,32).
What are the key properties of 2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid?
2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid has a molecular weight of 512.67 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopentyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-4,5-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 163893926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).