[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C25H28ClNO9 — CID 70549059

IUPAC[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO9/c1-13-17(10-22(31)36-12-21(30)24(33)23(32)20(29)11-28)18-9-16(35-2)7-8-19(18)27(13)25(34)14-3-5-15(26)6-4-14/h3-9,20-21,23-24,28-30,32-33H,10-12H2,1-2H3/t20-,21-,23-,24-/m1/s1
InChIKeyMOOOBKPAADXBHG-LUGTWXOSSA-N
MW521.95 g/mol
LogP0.82
Rot. Bonds10

About [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 70549059) has the molecular formula C25H28ClNO9 and a molecular weight of 521.95 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID70549059
Molecular FormulaC25H28ClNO9
Molecular Weight521.95 g/mol
Exact Mass521.15
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO9/c1-13-17(10-22(31)36-12-21(30)24(33)23(32)20(29)11-28)18-9-16(35-2)7-8-19(18)27(13)25(34)14-3-5-15(26)6-4-14/h3-9,20-21,23-24,28-30,32-33H,10-12H2,1-2H3/t20-,21-,23-,24-/m1/s1
InChIKeyMOOOBKPAADXBHG-LUGTWXOSSA-N
XLogP0.82
TPSA158.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.95
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 57486083
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 3033980
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
4-hydroxybutan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 129318639
(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
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2569721
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018
[4-(4-methylpentan-2-yl)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 164668840

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 70549059) is [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is MOOOBKPAADXBHG-LUGTWXOSSA-N. The full InChI is InChI=1S/C25H28ClNO9/c1-13-17(10-22(31)36-12-21(30)24(33)23(32)20(29)11-28)18-9-16(35-2)7-8-19(18)27(13)25(34)14-3-5-15(26)6-4-14/h3-9,20-21,23-24,28-30,32-33H,10-12H2,1-2H3/t20-,21-,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 521.95 g/mol, XLogP of 0.82, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 70549059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).