1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea

C22H24FN3O5 — CID 40777869

IUPAC1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc32)[C@H](O)[C@@H]1O)Nc1cccc(F)c1
InChIInChI=1S/C22H24FN3O5/c23-14-5-3-6-15(10-14)25-22(30)24-12-18-21(29)20(28)17(31-18)11-19(27)26-9-8-13-4-1-2-7-16(13)26/h1-7,10,17-18,20-21,28-29H,8-9,11-12H2,(H2,24,25,30)/t17-,18+,20-,21+/m0/s1
InChIKeyOQESAYKNZDSDMA-IZZBFERCSA-N
MW429.45 g/mol
LogP1.42
Rot. Bonds5

About 1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea

1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea (PubChem CID 40777869) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
PubChem CID40777869
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc32)[C@H](O)[C@@H]1O)Nc1cccc(F)c1
InChIInChI=1S/C22H24FN3O5/c23-14-5-3-6-15(10-14)25-22(30)24-12-18-21(29)20(28)17(31-18)11-19(27)26-9-8-13-4-1-2-7-16(13)26/h1-7,10,17-18,20-21,28-29H,8-9,11-12H2,(H2,24,25,30)/t17-,18+,20-,21+/m0/s1
InChIKeyOQESAYKNZDSDMA-IZZBFERCSA-N
XLogP1.42
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea (CID 40777869) is 1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea is O=C(NC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc32)[C@H](O)[C@@H]1O)Nc1cccc(F)c1.
What is the InChIKey of 1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea?
The InChIKey is OQESAYKNZDSDMA-IZZBFERCSA-N. The full InChI is InChI=1S/C22H24FN3O5/c23-14-5-3-6-15(10-14)25-22(30)24-12-18-21(29)20(28)17(31-18)11-19(27)26-9-8-13-4-1-2-7-16(13)26/h1-7,10,17-18,20-21,28-29H,8-9,11-12H2,(H2,24,25,30)/t17-,18+,20-,21+/m0/s1.
What are the key properties of 1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea?
1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea has a molecular weight of 429.45 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 40777869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).