(2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol

C22H24ClNO6 — CID 50993629

IUPAC(2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)c(OC)c1
InChIInChI=1S/C22H24ClNO6/c1-28-14-7-6-12(18(9-14)29-2)8-13-10-24(16-5-3-4-15(23)19(13)16)22-21(27)20(26)17(25)11-30-22/h3-7,9-10,17,20-22,25-27H,8,11H2,1-2H3/t17-,20+,21-,22-/m1/s1
InChIKeyIBURDAYICISLFF-XYEHWOGUSA-N
MW433.89 g/mol
LogP2.51
Rot. Bonds5

About (2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol

(2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol (PubChem CID 50993629) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
PubChem CID50993629
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name(2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)c(OC)c1
InChIInChI=1S/C22H24ClNO6/c1-28-14-7-6-12(18(9-14)29-2)8-13-10-24(16-5-3-4-15(23)19(13)16)22-21(27)20(26)17(25)11-30-22/h3-7,9-10,17,20-22,25-27H,8,11H2,1-2H3/t17-,20+,21-,22-/m1/s1
InChIKeyIBURDAYICISLFF-XYEHWOGUSA-N
XLogP2.51
TPSA93.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 50992818
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 68847888
N-[(2,6-dichlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 60961220
2,4-dimethoxy-1-[(3-methoxyphenyl)methyl]benzene
CID 173405518
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 67199097
(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740362
N-[(2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 4719073
[2-[4-chloro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
CID 66608784
1-[(2,4-dimethoxyphenyl)methyl]pyrrole
CID 63363175
(2R,3R,4S,5S,6R)-2-[7-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740076
N-[(2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine;hydrochloride
CID 17293463
(2S)-2-(2-chloro-4-methoxyphenyl)oxirane
CID 95436380

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol (CID 50993629) is (2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol is COc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)c(OC)c1.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
The InChIKey is IBURDAYICISLFF-XYEHWOGUSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-28-14-7-6-12(18(9-14)29-2)8-13-10-24(16-5-3-4-15(23)19(13)16)22-21(27)20(26)17(25)11-30-22/h3-7,9-10,17,20-22,25-27H,8,11H2,1-2H3/t17-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol has a molecular weight of 433.89 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 50993629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).