2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid

C23H23FN2O3 — CID 71223422

IUPAC2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid
SMILESCCN(Cc1ccccc1-c1cn(CC(=O)O)c2ccc(F)cc12)C(=O)C1CC1
InChIInChI=1S/C23H23FN2O3/c1-2-25(23(29)15-7-8-15)12-16-5-3-4-6-18(16)20-13-26(14-22(27)28)21-10-9-17(24)11-19(20)21/h3-6,9-11,13,15H,2,7-8,12,14H2,1H3,(H,27,28)
InChIKeyQZRSHZNHNUYZNQ-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.29
Rot. Bonds7

About 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid (PubChem CID 71223422) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid
PubChem CID71223422
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid
SMILESCCN(Cc1ccccc1-c1cn(CC(=O)O)c2ccc(F)cc12)C(=O)C1CC1
InChIInChI=1S/C23H23FN2O3/c1-2-25(23(29)15-7-8-15)12-16-5-3-4-6-18(16)20-13-26(14-22(27)28)21-10-9-17(24)11-19(20)21/h3-6,9-11,13,15H,2,7-8,12,14H2,1H3,(H,27,28)
InChIKeyQZRSHZNHNUYZNQ-UHFFFAOYSA-N
XLogP4.29
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

OC-000459
CID 11462174
1H-Indole-1-acetic acid
CID 90448
2-(3-cyano-1H-indol-1-yl)acetic acid
CID 652683
1-Cyclopropionyl lsd
CID 155884675
2-(3-((1-(2,3-Difluorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52919031
2-(3-((1-(2,4-difluorobenzyl)-6-oxo-1,6-dihydropyridazin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52920263
2-[5-Fluoro-2-methyl-3-[[6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-yl]methyl]indol-1-yl]acetic acid
CID 57505195
2-[5-Fluoro-2-methyl-3-[1-oxo-2-(4,4,4-trifluorobutyl)isoquinolin-4-yl]indol-1-yl]acetic acid
CID 57505254
(2-phenyl-1H-indol-1-yl)acetic acid
CID 4303053
{3-[(1E)-3-(benzylamino)-2-cyano-3-oxoprop-1-en-1-yl]-1H-indol-1-yl}acetic acid
CID 6255227
N-(4-fluorobenzyl)-4-(1-methyl-1H-indol-3-yl)butanamide
CID 16018142
N-(3-fluorobenzyl)-4-(1-methyl-1H-indol-3-yl)butanamide
CID 22522928

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid (CID 71223422) is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid is CCN(Cc1ccccc1-c1cn(CC(=O)O)c2ccc(F)cc12)C(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid?
The InChIKey is QZRSHZNHNUYZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-2-25(23(29)15-7-8-15)12-16-5-3-4-6-18(16)20-13-26(14-22(27)28)21-10-9-17(24)11-19(20)21/h3-6,9-11,13,15H,2,7-8,12,14H2,1H3,(H,27,28).
What are the key properties of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid?
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid has a molecular weight of 394.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-5-fluoroindol-1-yl]acetic acid is sourced from PubChem (CID 71223422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).