1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde

C19H26N2O2 — CID 7372032

IUPAC1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde
SMILESC[C@@H]1C[C@H](C)CN(C[C@H](O)Cn2cc(C=O)c3ccccc32)C1
InChIInChI=1S/C19H26N2O2/c1-14-7-15(2)9-20(8-14)11-17(23)12-21-10-16(13-22)18-5-3-4-6-19(18)21/h3-6,10,13-15,17,23H,7-9,11-12H2,1-2H3/t14-,15+,17-/m0/s1
InChIKeyBQTCNQYCRFWEKT-UXLLHSPISA-N
MW314.43 g/mol
LogP2.79
Rot. Bonds5

About 1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde

1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde (PubChem CID 7372032) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde
PubChem CID7372032
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde
SMILESC[C@@H]1C[C@H](C)CN(C[C@H](O)Cn2cc(C=O)c3ccccc32)C1
InChIInChI=1S/C19H26N2O2/c1-14-7-15(2)9-20(8-14)11-17(23)12-21-10-16(13-22)18-5-3-4-6-19(18)21/h3-6,10,13-15,17,23H,7-9,11-12H2,1-2H3/t14-,15+,17-/m0/s1
InChIKeyBQTCNQYCRFWEKT-UXLLHSPISA-N
XLogP2.79
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(Z)-hydroxyiminomethyl]indol-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 18590376
tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium
CID 2147197
1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde
CID 40542280
1-(2-hydroxy-2-morpholin-4-ylethyl)indole-3-carbaldehyde
CID 169091237
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-carbazol-9-yl-3-(3-methylpyrrolidin-1-yl)propan-2-ol
CID 86879291
N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 18560750
1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
CID 79355612
1-[(4-methylpiperazin-1-yl)methyl]indole-3-carbaldehyde
CID 82164234
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[3-(hydroxymethyl)indol-1-yl]propan-2-ol
CID 42223809
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[3-(hydroxymethyl)indol-1-yl]propan-2-ol
CID 42223805

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde?
The IUPAC name of 1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde (CID 7372032) is 1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde is C[C@@H]1C[C@H](C)CN(C[C@H](O)Cn2cc(C=O)c3ccccc32)C1.
What is the InChIKey of 1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde?
The InChIKey is BQTCNQYCRFWEKT-UXLLHSPISA-N. The full InChI is InChI=1S/C19H26N2O2/c1-14-7-15(2)9-20(8-14)11-17(23)12-21-10-16(13-22)18-5-3-4-6-19(18)21/h3-6,10,13-15,17,23H,7-9,11-12H2,1-2H3/t14-,15+,17-/m0/s1.
What are the key properties of 1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde?
1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde has a molecular weight of 314.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde is sourced from PubChem (CID 7372032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).