4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde

C13H16N2O3 — CID 171858734

IUPAC4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde
SMILESCNCC(O)C(O)c1cccc2[nH]cc(C=O)c12
InChIInChI=1S/C13H16N2O3/c1-14-6-11(17)13(18)9-3-2-4-10-12(9)8(7-16)5-15-10/h2-5,7,11,13-15,17-18H,6H2,1H3
InChIKeyVIESYMPRZZLJAL-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.59
Rot. Bonds5

About 4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde

4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde (PubChem CID 171858734) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde
PubChem CID171858734
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde
SMILESCNCC(O)C(O)c1cccc2[nH]cc(C=O)c12
InChIInChI=1S/C13H16N2O3/c1-14-6-11(17)13(18)9-3-2-4-10-12(9)8(7-16)5-15-10/h2-5,7,11,13-15,17-18H,6H2,1H3
InChIKeyVIESYMPRZZLJAL-UHFFFAOYSA-N
XLogP0.59
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde
CID 170820672
4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide
CID 171899970
1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol
CID 171858106
4-[3-(methylamino)prop-1-enyl]-1H-indole-3-carbaldehyde
CID 169474327
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde
CID 171858227
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
CID 171858658
1-(3-bromo-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859236
1-(3-amino-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171857750
4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde
CID 170482614
5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidine-2,4-dione
CID 171857639
5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid
CID 171858908

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde?
The IUPAC name of 4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde (CID 171858734) is 4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde is CNCC(O)C(O)c1cccc2[nH]cc(C=O)c12.
What is the InChIKey of 4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde?
The InChIKey is VIESYMPRZZLJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14-6-11(17)13(18)9-3-2-4-10-12(9)8(7-16)5-15-10/h2-5,7,11,13-15,17-18H,6H2,1H3.
What are the key properties of 4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde?
4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde has a molecular weight of 248.28 g/mol, XLogP of 0.59, 5 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-(methylamino)propyl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 171858734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).