4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde

C12H13NO3S — CID 170820672

IUPAC4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cccc(C(O)C(O)CS)c12
InChIInChI=1S/C12H13NO3S/c14-5-7-4-13-9-3-1-2-8(11(7)9)12(16)10(15)6-17/h1-5,10,12-13,15-17H,6H2
InChIKeyWAGUAUVHZWUIMY-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.30
Rot. Bonds4

About 4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde

4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde (PubChem CID 170820672) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde
PubChem CID170820672
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cccc(C(O)C(O)CS)c12
InChIInChI=1S/C12H13NO3S/c14-5-7-4-13-9-3-1-2-8(11(7)9)12(16)10(15)6-17/h1-5,10,12-13,15-17H,6H2
InChIKeyWAGUAUVHZWUIMY-UHFFFAOYSA-N
XLogP1.30
TPSA73.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde
CID 171858734
4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide
CID 171899970
5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione
CID 170820717
4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde
CID 170482614
(3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid)
CID 11981962
4-[3-(methylamino)prop-1-enyl]-1H-indole-3-carbaldehyde
CID 169474327
2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
CID 170820165
1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170820650
4-(2-phenylethenyl)-1H-indole-3-carbaldehyde
CID 54128147
1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819508
6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde
CID 170820622
1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821278

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde (CID 170820672) is 4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2cccc(C(O)C(O)CS)c12.
What is the InChIKey of 4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde?
The InChIKey is WAGUAUVHZWUIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-5-7-4-13-9-3-1-2-8(11(7)9)12(16)10(15)6-17/h1-5,10,12-13,15-17H,6H2.
What are the key properties of 4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde?
4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde has a molecular weight of 251.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 170820672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).