(3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H29NO5 — CID 163534833

IUPAC(3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(CC2CN(C3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIInChI=1S/C23H29NO5/c1-2-14-7-9-15(10-8-14)11-16-12-24(18-6-4-3-5-17(16)18)23-22(28)21(27)20(26)19(13-25)29-23/h3-10,16,19-23,25-28H,2,11-13H2,1H3/t16?,19?,20-,21+,22-,23?/m1/s1
InChIKeyDWBGYOIUSISOFV-UQAIBWEPSA-N
MW399.49 g/mol
LogP1.20
Rot. Bonds5

About (3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163534833) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163534833
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(CC2CN(C3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIInChI=1S/C23H29NO5/c1-2-14-7-9-15(10-8-14)11-16-12-24(18-6-4-3-5-17(16)18)23-22(28)21(27)20(26)19(13-25)29-23/h3-10,16,19-23,25-28H,2,11-13H2,1H3/t16?,19?,20-,21+,22-,23?/m1/s1
InChIKeyDWBGYOIUSISOFV-UQAIBWEPSA-N
XLogP1.20
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole
CID 158272952
(2R,3S,4S,5S)-2-(2,3-dihydroindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134128988
bis((2S,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol);hydrate
CID 90283056
ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71473769
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(2R,3R,4S,5S,6R)-2-[3-(4-ethylphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740283
(3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66625093
2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44814808
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740359
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 122130033
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163534833) is (3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(CC2CN(C3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1.
What is the InChIKey of (3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DWBGYOIUSISOFV-UQAIBWEPSA-N. The full InChI is InChI=1S/C23H29NO5/c1-2-14-7-9-15(10-8-14)11-16-12-24(18-6-4-3-5-17(16)18)23-22(28)21(27)20(26)19(13-25)29-23/h3-10,16,19-23,25-28H,2,11-13H2,1H3/t16?,19?,20-,21+,22-,23?/m1/s1.
What are the key properties of (3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 399.49 g/mol, XLogP of 1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163534833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).