2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid

C25H30FN3O6 — CID 68616416

IUPAC2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid
SMILESCc1c(Oc2ccc(C(=O)NCCNC(O)OC(C)(C)C)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H30FN3O6/c1-15-22(19-13-17(26)7-10-20(19)29(15)14-21(30)31)34-18-8-5-16(6-9-18)23(32)27-11-12-28-24(33)35-25(2,3)4/h5-10,13,24,28,33H,11-12,14H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyISOBULDQSSXQRJ-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.38
Rot. Bonds10

About 2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid

2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid (PubChem CID 68616416) has the molecular formula C25H30FN3O6 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid
PubChem CID68616416
Molecular FormulaC25H30FN3O6
Molecular Weight487.53 g/mol
Exact Mass487.21
IUPAC Name2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid
SMILESCc1c(Oc2ccc(C(=O)NCCNC(O)OC(C)(C)C)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H30FN3O6/c1-15-22(19-13-17(26)7-10-20(19)29(15)14-21(30)31)34-18-8-5-16(6-9-18)23(32)27-11-12-28-24(33)35-25(2,3)4/h5-10,13,24,28,33H,11-12,14H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyISOBULDQSSXQRJ-UHFFFAOYSA-N
XLogP3.38
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159574
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159757
tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate
CID 67150953
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
CID 130433701
2-[8-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688844
2-[5-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 11417943
2-[3-[4-(ethylamino)cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 130433726
2-[5-fluoro-3-[fluoro(phenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 91058598
2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
CID 67159649
N-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-fluorobenzamide
CID 110716409

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid (CID 68616416) is 2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid is Cc1c(Oc2ccc(C(=O)NCCNC(O)OC(C)(C)C)cc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid?
The InChIKey is ISOBULDQSSXQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O6/c1-15-22(19-13-17(26)7-10-20(19)29(15)14-21(30)31)34-18-8-5-16(6-9-18)23(32)27-11-12-28-24(33)35-25(2,3)4/h5-10,13,24,28,33H,11-12,14H2,1-4H3,(H,27,32)(H,30,31).
What are the key properties of 2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid?
2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid has a molecular weight of 487.53 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 68616416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).