4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid

C24H29FNO5P — CID 67918950

IUPAC4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
SMILESCOP(=O)(CCc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C)CC(O)CC(=O)O
InChIInChI=1S/C24H29FNO5P/c1-16(2)26-21-7-5-4-6-20(21)24(17-8-10-18(25)11-9-17)22(26)12-13-32(30,31-3)15-19(27)14-23(28)29/h4-11,16,19,27H,12-15H2,1-3H3,(H,28,29)
InChIKeyMCBCOKMPOZNAOX-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.33
Rot. Bonds10

About 4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid

4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid (PubChem CID 67918950) has the molecular formula C24H29FNO5P and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
PubChem CID67918950
Molecular FormulaC24H29FNO5P
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Name4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
SMILESCOP(=O)(CCc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C)CC(O)CC(=O)O
InChIInChI=1S/C24H29FNO5P/c1-16(2)26-21-7-5-4-6-20(21)24(17-8-10-18(25)11-9-17)22(26)12-13-32(30,31-3)15-19(27)14-23(28)29/h4-11,16,19,27H,12-15H2,1-3H3,(H,28,29)
InChIKeyMCBCOKMPOZNAOX-UHFFFAOYSA-N
XLogP5.33
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid
CID 54269271
(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 54574705
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
sodium;(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995871
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid
CID 175141944
methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate
CID 141380846
7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 68879867
(3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 68879870
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid
CID 75202666
ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate
CID 69239724

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
The IUPAC name of 4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid (CID 67918950) is 4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid is COP(=O)(CCc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C)CC(O)CC(=O)O.
What is the InChIKey of 4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
The InChIKey is MCBCOKMPOZNAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FNO5P/c1-16(2)26-21-7-5-4-6-20(21)24(17-8-10-18(25)11-9-17)22(26)12-13-32(30,31-3)15-19(27)14-23(28)29/h4-11,16,19,27H,12-15H2,1-3H3,(H,28,29).
What are the key properties of 4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid has a molecular weight of 461.47 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid is sourced from PubChem (CID 67918950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).