[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C24H24ClNO8 — CID 25127484

IUPAC[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClNO8/c1-12-16(10-20(28)34-24-22(30)21(29)19(11-27)33-24)17-9-15(32-2)7-8-18(17)26(12)23(31)13-3-5-14(25)6-4-13/h3-9,19,21-22,24,27,29-30H,10-11H2,1-2H3/t19-,21-,22-,24?/m1/s1
InChIKeyRTKCWNRYGIIOKX-MAMNIGPBSA-N
MW489.91 g/mol
LogP1.82
Rot. Bonds6

About [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 25127484) has the molecular formula C24H24ClNO8 and a molecular weight of 489.91 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID25127484
Molecular FormulaC24H24ClNO8
Molecular Weight489.91 g/mol
Exact Mass489.12
IUPAC Name[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClNO8/c1-12-16(10-20(28)34-24-22(30)21(29)19(11-27)33-24)17-9-15(32-2)7-8-18(17)26(12)23(31)13-3-5-14(25)6-4-13/h3-9,19,21-22,24,27,29-30H,10-11H2,1-2H3/t19-,21-,22-,24?/m1/s1
InChIKeyRTKCWNRYGIIOKX-MAMNIGPBSA-N
XLogP1.82
TPSA127.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,4R,5R,6R)-6-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46781959
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
2-[5-methoxy-2-methyl-1-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]indol-3-yl]acetic acid
CID 170783468
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
4-hydroxybutan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 129318639
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
(4-chlorophenyl)-[3-(2,3-dihydroxypropyl)-5-methoxy-2-methylindol-1-yl]methanone
CID 154158103
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2569721
methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-trimethylsilyloxyindol-3-yl]acetate
CID 587439
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-(oxolan-2-yl)acetic acid
CID 57155755

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 25127484) is [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is RTKCWNRYGIIOKX-MAMNIGPBSA-N. The full InChI is InChI=1S/C24H24ClNO8/c1-12-16(10-20(28)34-24-22(30)21(29)19(11-27)33-24)17-9-15(32-2)7-8-18(17)26(12)23(31)13-3-5-14(25)6-4-13/h3-9,19,21-22,24,27,29-30H,10-11H2,1-2H3/t19-,21-,22-,24?/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 489.91 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 25127484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).