[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate

C16H19NO7 — CID 18335849

IUPAC[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11?,12-,13+,14-,15-,16?/m0/s1
InChIKeyXUACNUJFOIKYPQ-FSGNTSDLSA-N
MW337.33 g/mol
LogP-1.56
Rot. Bonds3

About [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate (PubChem CID 18335849) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
PubChem CID18335849
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11?,12-,13+,14-,15-,16?/m0/s1
InChIKeyXUACNUJFOIKYPQ-FSGNTSDLSA-N
XLogP-1.56
TPSA143.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.33
LogP ≤ 5-1.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate with MolForge

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Related Compounds

(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid
CID 91044078
[(3aR,6aR)-6-[2-(1H-indol-3-yl)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(1H-indol-3-yl)acetate
CID 142492744
chloro 2-(1H-indol-3-yl)acetate
CID 174694401
2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl 2-(1H-indol-3-yl)acetate
CID 146458063
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
prop-2-enyl 2-(1H-indol-3-yl)acetate
CID 14701449
[2-(1H-indol-3-yl)acetyl] butanoate
CID 175230662
1-cyclopentyl-2-(1H-indol-3-yl)ethanone
CID 126509630
N-cyclopropyl-2-(1H-indol-3-yl)-N-methylacetamide
CID 43421962
CID 87710053
CID 87710053
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
CID 68719975

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate (CID 18335849) is [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate is O=C(Cc1c[nH]c2ccccc12)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is XUACNUJFOIKYPQ-FSGNTSDLSA-N. The full InChI is InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11?,12-,13+,14-,15-,16?/m0/s1.
What are the key properties of [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate?
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 337.33 g/mol, XLogP of -1.56, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 18335849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).