2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

C23H22ClNO5S — CID 11408533

IUPAC2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
SMILESCC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIInChI=1S/C23H22ClNO5S/c1-13(26)19-10-17(31(2,29)30)11-20-18-8-5-15(9-21(27)28)22(18)25(23(19)20)12-14-3-6-16(24)7-4-14/h3-4,6-7,10-11,15H,5,8-9,12H2,1-2H3,(H,27,28)/t15-/m1/s1
InChIKeyYYVOCPXSWUYWAL-OAHLLOKOSA-N
MW459.95 g/mol
LogP4.45
Rot. Bonds6

About 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (PubChem CID 11408533) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
PubChem CID11408533
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Name2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
SMILESCC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIInChI=1S/C23H22ClNO5S/c1-13(26)19-10-17(31(2,29)30)11-20-18-8-5-15(9-21(27)28)22(18)25(23(19)20)12-14-3-6-16(24)7-4-14/h3-4,6-7,10-11,15H,5,8-9,12H2,1-2H3,(H,27,28)/t15-/m1/s1
InChIKeyYYVOCPXSWUYWAL-OAHLLOKOSA-N
XLogP4.45
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Laropiprant
CID 9867642
Diastereomer 2
CID 10216733
(+/-)-2-(9-(4-chlorobenzyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 10216985
2-((R)-9-((S)-1-(4-chlorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11259797
[(3R)-4-(4-chlorobenzyl)-7-fluoro-5-acetyl-1,2,3,4-tetrahydrocyclopenta-[b]indol-3-yl]acetic acid
CID 11269563
2-((R)-9-((R)-1-(4-chlorophenyl)-2-fluoroethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11386109
2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 11476788
2-((R)-9-((S)-1-(4-chloro-3-fluorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 21019821
2-((R)-9-((S)-1-(4-chloro-2-fluorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 52948543
2-((R)-9-(4-chlorobenzyl)-8-((R)-methylsulfinyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 9801972
2-(4-(4-Chlorobenzyl)-5-acetyl-7-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
CID 9933925
2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10225819

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (CID 11408533) is 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is CC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3.
What is the InChIKey of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is YYVOCPXSWUYWAL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-13(26)19-10-17(31(2,29)30)11-20-18-8-5-15(9-21(27)28)22(18)25(23(19)20)12-14-3-6-16(24)7-4-14/h3-4,6-7,10-11,15H,5,8-9,12H2,1-2H3,(H,27,28)/t15-/m1/s1.
What are the key properties of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 459.95 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 11408533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).