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

C22H25N3O5 — CID 162805097

IUPAC1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@@H]1O[C@@H](CC(=O)N2CCc3ccccc32)[C@H](O)[C@@H]1O)Nc1ccccc1
InChIInChI=1S/C22H25N3O5/c26-19(25-11-10-14-6-4-5-9-16(14)25)12-17-20(27)21(28)18(30-17)13-23-22(29)24-15-7-2-1-3-8-15/h1-9,17-18,20-21,27-28H,10-13H2,(H2,23,24,29)/t17-,18-,20-,21+/m0/s1
InChIKeyCCQSPVBIWZFFIY-JYAXBFRTSA-N
MW411.46 g/mol
LogP1.28
Rot. Bonds5

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

1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea (PubChem CID 162805097) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea
PubChem CID162805097
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@@H]1O[C@@H](CC(=O)N2CCc3ccccc32)[C@H](O)[C@@H]1O)Nc1ccccc1
InChIInChI=1S/C22H25N3O5/c26-19(25-11-10-14-6-4-5-9-16(14)25)12-17-20(27)21(28)18(30-17)13-23-22(29)24-15-7-2-1-3-8-15/h1-9,17-18,20-21,27-28H,10-13H2,(H2,23,24,29)/t17-,18-,20-,21+/m0/s1
InChIKeyCCQSPVBIWZFFIY-JYAXBFRTSA-N
XLogP1.28
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
CID 162804970
1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
CID 163038726
2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 40777845
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 162804905
1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea
CID 74735106
1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 162804123
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 25390237
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea
CID 28961556
1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
CID 163117897
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea;hydrochloride
CID 146118645
2-(2,3-dihydroindol-1-yl)-2-oxo-N-phenylacetamide
CID 108521834
1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-3-(2-methylpropyl)urea
CID 60613753

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea (CID 162805097) is 1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea is O=C(NC[C@@H]1O[C@@H](CC(=O)N2CCc3ccccc32)[C@H](O)[C@@H]1O)Nc1ccccc1.
What is the InChIKey of 1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is CCQSPVBIWZFFIY-JYAXBFRTSA-N. The full InChI is InChI=1S/C22H25N3O5/c26-19(25-11-10-14-6-4-5-9-16(14)25)12-17-20(27)21(28)18(30-17)13-23-22(29)24-15-7-2-1-3-8-15/h1-9,17-18,20-21,27-28H,10-13H2,(H2,23,24,29)/t17-,18-,20-,21+/m0/s1.
What are the key properties of 1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea?
1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 411.46 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 162805097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).