2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid

C24H26FNO5 — CID 142148700

IUPAC2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid
SMILESCC/C(=C\C=C(/C)F)Cn1c(C)c(C(=O)C=O)c2c(OCC(=O)O)cc3c(c21)CCC3
InChIInChI=1S/C24H26FNO5/c1-4-16(9-8-14(2)25)11-26-15(3)22(19(28)12-27)23-20(31-13-21(29)30)10-17-6-5-7-18(17)24(23)26/h8-10,12H,4-7,11,13H2,1-3H3,(H,29,30)/b14-8+,16-9+
InChIKeyQQAPPRZJBRGLLH-JTHWEQIXSA-N
MW427.47 g/mol
LogP4.49
Rot. Bonds9

About 2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid

2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid (PubChem CID 142148700) has the molecular formula C24H26FNO5 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid
PubChem CID142148700
Molecular FormulaC24H26FNO5
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid
SMILESCC/C(=C\C=C(/C)F)Cn1c(C)c(C(=O)C=O)c2c(OCC(=O)O)cc3c(c21)CCC3
InChIInChI=1S/C24H26FNO5/c1-4-16(9-8-14(2)25)11-26-15(3)22(19(28)12-27)23-20(31-13-21(29)30)10-17-6-5-7-18(17)24(23)26/h8-10,12H,4-7,11,13H2,1-3H3,(H,29,30)/b14-8+,16-9+
InChIKeyQQAPPRZJBRGLLH-JTHWEQIXSA-N
XLogP4.49
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide
CID 142148716
2-[(1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 22268689
2-[4-[2-(benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl]-2-oxoacetamide;2-[(1-benzyl-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 159443697
2-[4-[2-(benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-3-yl]-2-oxoacetamide
CID 11365008
methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
CID 158081215
2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid
CID 22268702
methyl 2-[[1-[(4-fluorophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
CID 11474082
2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 143459503
2-[(6-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-1-phenylethanone
CID 150180043
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid;undecane
CID 144530231
ethyl 3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
CID 71747575
1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid
CID 125113621

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid (CID 142148700) is 2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid is CC/C(=C\C=C(/C)F)Cn1c(C)c(C(=O)C=O)c2c(OCC(=O)O)cc3c(c21)CCC3.
What is the InChIKey of 2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid?
The InChIKey is QQAPPRZJBRGLLH-JTHWEQIXSA-N. The full InChI is InChI=1S/C24H26FNO5/c1-4-16(9-8-14(2)25)11-26-15(3)22(19(28)12-27)23-20(31-13-21(29)30)10-17-6-5-7-18(17)24(23)26/h8-10,12H,4-7,11,13H2,1-3H3,(H,29,30)/b14-8+,16-9+.
What are the key properties of 2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid?
2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid has a molecular weight of 427.47 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid is sourced from PubChem (CID 142148700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).