1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde

C15H17NO6 — CID 95045363

IUPAC1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
SMILESO=Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
InChIInChI=1S/C15H17NO6/c17-6-8-5-16(10-4-2-1-3-9(8)10)15-14(21)13(20)12(19)11(7-18)22-15/h1-6,11-15,18-21H,7H2/t11-,12+,13-,14+,15+/m0/s1
InChIKeyWJFHBZYDHHWPRW-XPABHHOTSA-N
MW307.30 g/mol
LogP-0.57
Rot. Bonds3

About 1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde

1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde (PubChem CID 95045363) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
PubChem CID95045363
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
SMILESO=Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
InChIInChI=1S/C15H17NO6/c17-6-8-5-16(10-4-2-1-3-9(8)10)15-14(21)13(20)12(19)11(7-18)22-15/h1-6,11-15,18-21H,7H2/t11-,12+,13-,14+,15+/m0/s1
InChIKeyWJFHBZYDHHWPRW-XPABHHOTSA-N
XLogP-0.57
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045362
1-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 124526093
2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 57466632
1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one
CID 118450077
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
(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
CID 91343590
(2R,3R,4S,5S,6R)-2-[3-(4-ethylphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740283
pyridin-3-yl-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methanone
CID 23266058
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde
CID 88893147
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740400
2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 88523924

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde?
The IUPAC name of 1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde (CID 95045363) is 1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde?
The canonical SMILES for 1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde is O=Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12.
What is the InChIKey of 1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde?
The InChIKey is WJFHBZYDHHWPRW-XPABHHOTSA-N. The full InChI is InChI=1S/C15H17NO6/c17-6-8-5-16(10-4-2-1-3-9(8)10)15-14(21)13(20)12(19)11(7-18)22-15/h1-6,11-15,18-21H,7H2/t11-,12+,13-,14+,15+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde?
1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde has a molecular weight of 307.30 g/mol, XLogP of -0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde is sourced from PubChem (CID 95045363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).