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

C20H16BrClFNO2 — CID 11597294

IUPAC2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIInChI=1S/C20H16BrClFNO2/c21-17-9-14(23)8-16-15-6-3-12(7-18(25)26)19(15)24(20(16)17)10-11-1-4-13(22)5-2-11/h1-2,4-5,8-9,12H,3,6-7,10H2,(H,25,26)/t12-/m1/s1
InChIKeyXSQAICBCYIFUQS-GFCCVEGCSA-N
MW436.71 g/mol
LogP5.75
Rot. Bonds4

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

2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (PubChem CID 11597294) has the molecular formula C20H16BrClFNO2 and a molecular weight of 436.71 g/mol. Its IUPAC name is 2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
PubChem CID11597294
Molecular FormulaC20H16BrClFNO2
Molecular Weight436.71 g/mol
Exact Mass435.00
IUPAC Name2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIInChI=1S/C20H16BrClFNO2/c21-17-9-14(23)8-16-15-6-3-12(7-18(25)26)19(15)24(20(16)17)10-11-1-4-13(22)5-2-11/h1-2,4-5,8-9,12H,3,6-7,10H2,(H,25,26)/t12-/m1/s1
InChIKeyXSQAICBCYIFUQS-GFCCVEGCSA-N
XLogP5.75
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid with MolForge

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Related Compounds

L 655240
CID 122070
[(3R)-4-(4-chlorobenzyl)-7-fluoro-5-acetyl-1,2,3,4-tetrahydrocyclopenta-[b]indol-3-yl]acetic acid
CID 11269563
[9-(4-Chloro-benzyl)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-acetic acid
CID 10406932
2-(9-(4-chlorobenzyl)-6,8-difluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 14372497
2-(9-(4-chlorobenzyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 15157534
2-(9-(4-chlorobenzyl)-8-isopropyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 15157541
2-(4-(4-Chlorobenzyl)-5-bromo-7-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
CID 18476686
2-(4-(3-Chlorobenzyl)-5-bromo-7-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
CID 44411814
2-(9-(4-chlorobenzyl)-8-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 15157538
2-(4-(4-Chlorobenzyl)-5-acetyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
CID 16681720
[5-Bromo-4-(4-chloro-benzyl)-7-dimethylsulfamoyl-1,2,3,4-tetrahydro-cyclopenta[b]indol-3-yl]-acetic acid
CID 44411552
W9KX2I6HD6
CID 54592351

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (CID 11597294) is 2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21.
What is the InChIKey of 2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is XSQAICBCYIFUQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16BrClFNO2/c21-17-9-14(23)8-16-15-6-3-12(7-18(25)26)19(15)24(20(16)17)10-11-1-4-13(22)5-2-11/h1-2,4-5,8-9,12H,3,6-7,10H2,(H,25,26)/t12-/m1/s1.
What are the key properties of 2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 436.71 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-bromo-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 11597294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).