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

C22H31N3O5 — CID 163038726

IUPAC1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1O[C@H](CC(=O)N2CCc3ccccc32)[C@H](O)[C@@H]1O)NC1CCCCC1
InChIInChI=1S/C22H31N3O5/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/h4-6,9,15,17-18,20-21,27-28H,1-3,7-8,10-13H2,(H2,23,24,29)/t17-,18-,20+,21-/m1/s1
InChIKeyMTTZQLCGDBEAFH-RMVXJAJNSA-N
MW417.51 g/mol
LogP1.09
Rot. Bonds5

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

1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea (PubChem CID 163038726) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
PubChem CID163038726
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1O[C@H](CC(=O)N2CCc3ccccc32)[C@H](O)[C@@H]1O)NC1CCCCC1
InChIInChI=1S/C22H31N3O5/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/h4-6,9,15,17-18,20-21,27-28H,1-3,7-8,10-13H2,(H2,23,24,29)/t17-,18-,20+,21-/m1/s1
InChIKeyMTTZQLCGDBEAFH-RMVXJAJNSA-N
XLogP1.09
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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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-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 162805097
2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 40777845
N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 162808479
1-cyclohexyl-3-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 92881427
1-cyclohexyl-3-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]urea
CID 92881765
N-(cyclohexylmethyl)-2,3-dihydroindole-1-carboxamide
CID 67190094
N-cyclohexyl-2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]acetamide
CID 110984132
N-cyclopentyl-2,3-dihydroindole-1-carbothioamide
CID 19686662
N-cycloheptyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69221349
1-cyclohexyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethyl]urea
CID 7525282
2-(cyclopropylamino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 60648595

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea?
The IUPAC name of 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) is 1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea 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-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea?
The InChIKey is MTTZQLCGDBEAFH-RMVXJAJNSA-N. The full InChI is InChI=1S/C22H31N3O5/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/h4-6,9,15,17-18,20-21,27-28H,1-3,7-8,10-13H2,(H2,23,24,29)/t17-,18-,20+,21-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea?
1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea has a molecular weight of 417.51 g/mol, XLogP of 1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea is sourced from PubChem (CID 163038726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).