2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid

C22H22N2O9 — CID 131980373

IUPAC2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1[nH]c2ccccc2c1OC1OC(CO)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C22H22N2O9/c25-9-14-16(26)17(27)18(28)22(32-14)33-19-10-5-1-3-7-12(10)23-15(19)20(29)24-13-8-4-2-6-11(13)21(30)31/h1-8,14,16-18,22-23,25-28H,9H2,(H,24,29)(H,30,31)/t14?,16-,17?,18+,22?/m1/s1
InChIKeyHFRBJHOTPBQYDZ-NLDBLYRUSA-N
MW458.42 g/mol
LogP0.30
Rot. Bonds6

About 2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid

2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid (PubChem CID 131980373) has the molecular formula C22H22N2O9 and a molecular weight of 458.42 g/mol. Its IUPAC name is 2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid
PubChem CID131980373
Molecular FormulaC22H22N2O9
Molecular Weight458.42 g/mol
Exact Mass458.13
IUPAC Name2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1[nH]c2ccccc2c1OC1OC(CO)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C22H22N2O9/c25-9-14-16(26)17(27)18(28)22(32-14)33-19-10-5-1-3-7-12(10)23-15(19)20(29)24-13-8-4-2-6-11(13)21(30)31/h1-8,14,16-18,22-23,25-28H,9H2,(H,24,29)(H,30,31)/t14?,16-,17?,18+,22?/m1/s1
InChIKeyHFRBJHOTPBQYDZ-NLDBLYRUSA-N
XLogP0.30
TPSA181.57 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 50.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid
CID 57185860
2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]benzoic acid
CID 22819676
5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid
CID 163014337
(3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol
CID 91155197
2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 67090935
2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]benzoic acid
CID 163167132
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[3,4-dihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 67128679

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid (CID 131980373) is 2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1[nH]c2ccccc2c1OC1OC(CO)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of 2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid?
The InChIKey is HFRBJHOTPBQYDZ-NLDBLYRUSA-N. The full InChI is InChI=1S/C22H22N2O9/c25-9-14-16(26)17(27)18(28)22(32-14)33-19-10-5-1-3-7-12(10)23-15(19)20(29)24-13-8-4-2-6-11(13)21(30)31/h1-8,14,16-18,22-23,25-28H,9H2,(H,24,29)(H,30,31)/t14?,16-,17?,18+,22?/m1/s1.
What are the key properties of 2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid?
2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid has a molecular weight of 458.42 g/mol, XLogP of 0.30, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 131980373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).