3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one

C16H24N2O7 — CID 174747773

IUPAC3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one
SMILESNCCc1c[nH]c2ccc(O)cc12.O=C(CO)C(O)C(O)C(O)CO
InChIInChI=1S/C10H12N2O.C6H12O6/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,5-6,12-13H,3-4,11H2;3,5-9,11-12H,1-2H2
InChIKeyAFWQJUQNLITGJI-UHFFFAOYSA-N
MW356.38 g/mol
LogP-2.00
Rot. Bonds7

About 3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one

3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 174747773) has the molecular formula C16H24N2O7 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID174747773
Molecular FormulaC16H24N2O7
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one
SMILESNCCc1c[nH]c2ccc(O)cc12.O=C(CO)C(O)C(O)C(O)CO
InChIInChI=1S/C10H12N2O.C6H12O6/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,5-6,12-13H,3-4,11H2;3,5-9,11-12H,1-2H2
InChIKeyAFWQJUQNLITGJI-UHFFFAOYSA-N
XLogP-2.00
TPSA180.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 5-2.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-aminoethyl)-1H-indol-5-ol;sulfamide
CID 67549652
3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-phenylpropanoic acid
CID 67100143
4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
CID 66751470
3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 67527789
oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
2-(5-chloro-1H-indol-3-yl)ethanamine chloride
CID 43829444
3-propyl-1H-indol-5-ol
CID 15366338
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
3-(2-aminoethyl)-1H-indol-5-ol;deuterium monohydride;methane;N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide;hydrochloride
CID 158992514
3-(2-amino-1,2-ditritioethyl)-1H-indol-5-ol
CID 53317992

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one (CID 174747773) is 3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for 3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one is NCCc1c[nH]c2ccc(O)cc12.O=C(CO)C(O)C(O)C(O)CO.
What is the InChIKey of 3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is AFWQJUQNLITGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C6H12O6/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,5-6,12-13H,3-4,11H2;3,5-9,11-12H,1-2H2.
What are the key properties of 3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one?
3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 356.38 g/mol, XLogP of -2.00, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 174747773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).