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

C25H27NO9 — CID 170783468

IUPAC2-[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
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H27NO9/c1-12-16(10-20(28)29)17-9-15(34-2)7-8-18(17)26(12)25(33)14-5-3-13(4-6-14)24-23(32)22(31)21(30)19(11-27)35-24/h3-9,19,21-24,27,30-32H,10-11H2,1-2H3,(H,28,29)/t19-,21-,22+,23+,24-/m1/s1
InChIKeyTUQATJSBDKVFNE-SAKKWRDPSA-N
MW485.49 g/mol
LogP0.79
Rot. Bonds6

About 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

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 (PubChem CID 170783468) has the molecular formula C25H27NO9 and a molecular weight of 485.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170783468
Molecular FormulaC25H27NO9
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name2-[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
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H27NO9/c1-12-16(10-20(28)29)17-9-15(34-2)7-8-18(17)26(12)25(33)14-5-3-13(4-6-14)24-23(32)22(31)21(30)19(11-27)35-24/h3-9,19,21-24,27,30-32H,10-11H2,1-2H3,(H,28,29)/t19-,21-,22+,23+,24-/m1/s1
InChIKeyTUQATJSBDKVFNE-SAKKWRDPSA-N
XLogP0.79
TPSA158.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 25127484
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321
2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 12845005
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
(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
2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10185382
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 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?
The InChIKey is TUQATJSBDKVFNE-SAKKWRDPSA-N. The full InChI is InChI=1S/C25H27NO9/c1-12-16(10-20(28)29)17-9-15(34-2)7-8-18(17)26(12)25(33)14-5-3-13(4-6-14)24-23(32)22(31)21(30)19(11-27)35-24/h3-9,19,21-24,27,30-32H,10-11H2,1-2H3,(H,28,29)/t19-,21-,22+,23+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.49 g/mol, XLogP of 0.79, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170783468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).