tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium

C16H23N2O2+ — CID 2147197

IUPACtert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium
SMILESCC(C)(C)[NH2+]C[C@H](O)Cn1cc(C=O)c2ccccc21
InChIInChI=1S/C16H22N2O2/c1-16(2,3)17-8-13(20)10-18-9-12(11-19)14-6-4-5-7-15(14)18/h4-7,9,11,13,17,20H,8,10H2,1-3H3/p+1/t13-/m0/s1
InChIKeyAXZGRYWTUSUHTJ-ZDUSSCGKSA-O
MW275.37 g/mol
LogP1.18
Rot. Bonds5

About tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium

tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium (PubChem CID 2147197) has the molecular formula C16H23N2O2+ and a molecular weight of 275.37 g/mol. Its IUPAC name is tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Nametert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium
PubChem CID2147197
Molecular FormulaC16H23N2O2+
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Nametert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium
SMILESCC(C)(C)[NH2+]C[C@H](O)Cn1cc(C=O)c2ccccc21
InChIInChI=1S/C16H22N2O2/c1-16(2,3)17-8-13(20)10-18-9-12(11-19)14-6-4-5-7-15(14)18/h4-7,9,11,13,17,20H,8,10H2,1-3H3/p+1/t13-/m0/s1
InChIKeyAXZGRYWTUSUHTJ-ZDUSSCGKSA-O
XLogP1.18
TPSA58.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
CID 79355612
1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde
CID 40542280
1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde
CID 7372032
N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide
CID 40542239
methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
CID 40542272
1-(2-hydroxy-2-morpholin-4-ylethyl)indole-3-carbaldehyde
CID 169091237
N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 18560750
2-(3-formylindol-1-yl)acetate
CID 3544186
1-(2-methoxyethyl)indole-3-carbaldehyde
CID 2194468
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047
N-butan-2-yl-2-(3-formylindol-1-yl)acetamide
CID 4255967
1-[(4-methylpiperazin-1-yl)methyl]indole-3-carbaldehyde
CID 82164234

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium?
The IUPAC name of tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium (CID 2147197) is tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium.
What is the SMILES notation for tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium?
The canonical SMILES for tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium is CC(C)(C)[NH2+]C[C@H](O)Cn1cc(C=O)c2ccccc21.
What is the InChIKey of tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium?
The InChIKey is AXZGRYWTUSUHTJ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H22N2O2/c1-16(2,3)17-8-13(20)10-18-9-12(11-19)14-6-4-5-7-15(14)18/h4-7,9,11,13,17,20H,8,10H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium?
tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium has a molecular weight of 275.37 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium is sourced from PubChem (CID 2147197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).