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

C24H29FNO5P — CID 54574705

IUPAC(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
SMILESCOP(=O)(CCc1c(C(C)C)c2ccccc2n1-c1ccc(F)cc1)C[C@@H](O)CC(=O)O
InChIInChI=1S/C24H29FNO5P/c1-16(2)24-20-6-4-5-7-21(20)26(18-10-8-17(25)9-11-18)22(24)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)/t19-,32?/m0/s1
InChIKeyZZTBIKAYCCAULR-LSJBEEMESA-N
MW461.47 g/mol
LogP5.20
Rot. Bonds10

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

(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid (PubChem CID 54574705) has the molecular formula C24H29FNO5P and a molecular weight of 461.47 g/mol. Its IUPAC name is (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
PubChem CID54574705
Molecular FormulaC24H29FNO5P
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Name(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
SMILESCOP(=O)(CCc1c(C(C)C)c2ccccc2n1-c1ccc(F)cc1)C[C@@H](O)CC(=O)O
InChIInChI=1S/C24H29FNO5P/c1-16(2)24-20-6-4-5-7-21(20)26(18-10-8-17(25)9-11-18)22(24)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)/t19-,32?/m0/s1
InChIKeyZZTBIKAYCCAULR-LSJBEEMESA-N
XLogP5.20
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 ≤ 55.20
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

4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 67918950
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid
CID 54269271
dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)
CID 139606083
(Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid
CID 67827216
[(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid
CID 11060118
(3R,5S)-6-[1-(4-fluorophenyl)-3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11996524
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 54035229
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl-methoxyphosphoryl]butanoic acid
CID 67735787
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid
CID 175141944

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid (CID 54574705) is (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid is COP(=O)(CCc1c(C(C)C)c2ccccc2n1-c1ccc(F)cc1)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
The InChIKey is ZZTBIKAYCCAULR-LSJBEEMESA-N. The full InChI is InChI=1S/C24H29FNO5P/c1-16(2)24-20-6-4-5-7-21(20)26(18-10-8-17(25)9-11-18)22(24)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)/t19-,32?/m0/s1.
What are the key properties of (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid has a molecular weight of 461.47 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid is sourced from PubChem (CID 54574705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).