(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

C23H25ClFNO4 — CID 68847888

IUPAC(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIInChI=1S/C23H25ClFNO4/c1-2-13-6-8-14(9-7-13)10-15-11-26(17-5-3-4-16(24)19(15)17)23-22(29)21(28)20(25)18(12-27)30-23/h3-9,11,18,20-23,27-29H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyGTMBIFBGMSUDON-DODNOZFWSA-N
MW433.91 g/mol
LogP3.40
Rot. Bonds5

About (2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 68847888) has the molecular formula C23H25ClFNO4 and a molecular weight of 433.91 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID68847888
Molecular FormulaC23H25ClFNO4
Molecular Weight433.91 g/mol
Exact Mass433.15
IUPAC Name(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIInChI=1S/C23H25ClFNO4/c1-2-13-6-8-14(9-7-13)10-15-11-26(17-5-3-4-16(24)19(15)17)23-22(29)21(28)20(25)18(12-27)30-23/h3-9,11,18,20-23,27-29H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyGTMBIFBGMSUDON-DODNOZFWSA-N
XLogP3.40
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59595018
(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
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,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 50992818
(2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67199188
(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24759836
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 59739948
ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate
CID 127034239
(2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol
CID 50993790
4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide
CID 59740083
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1.
What is the InChIKey of (2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is GTMBIFBGMSUDON-DODNOZFWSA-N. The full InChI is InChI=1S/C23H25ClFNO4/c1-2-13-6-8-14(9-7-13)10-15-11-26(17-5-3-4-16(24)19(15)17)23-22(29)21(28)20(25)18(12-27)30-23/h3-9,11,18,20-23,27-29H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 433.91 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 68847888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).