(3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol

C20H30N2O2 — CID 162626005

IUPAC(3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
SMILESCCC[C@@]1(CO)CN(Cc2cccc3c2ccn3CC)CC[C@H]1O
InChIInChI=1S/C20H30N2O2/c1-3-10-20(15-23)14-21(11-9-19(20)24)13-16-6-5-7-18-17(16)8-12-22(18)4-2/h5-8,12,19,23-24H,3-4,9-11,13-15H2,1-2H3/t19-,20+/m1/s1
InChIKeySOENTJXDDXWSRJ-UXHICEINSA-N
MW330.47 g/mol
LogP3.01
Rot. Bonds6

About (3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol

(3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol (PubChem CID 162626005) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
PubChem CID162626005
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
SMILESCCC[C@@]1(CO)CN(Cc2cccc3c2ccn3CC)CC[C@H]1O
InChIInChI=1S/C20H30N2O2/c1-3-10-20(15-23)14-21(11-9-19(20)24)13-16-6-5-7-18-17(16)8-12-22(18)4-2/h5-8,12,19,23-24H,3-4,9-11,13-15H2,1-2H3/t19-,20+/m1/s1
InChIKeySOENTJXDDXWSRJ-UXHICEINSA-N
XLogP3.01
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol with MolForge

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Related Compounds

(4R,5R)-7-[(1-ethylindol-4-yl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 165417589
(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135115999
3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
CID 134711098
[(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72937814
(3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol
CID 157016827
formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
CID 154914233
formic acid;3-[[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
CID 154914082
1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 74251113
(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 155509305
(2R)-4-[(1-ethylindol-4-yl)methyl]morpholine-2-carboxylic acid
CID 125435479
methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate
CID 157017257
1-ethyl-4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]indole
CID 77097362

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
The IUPAC name of (3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol (CID 162626005) is (3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol is CCC[C@@]1(CO)CN(Cc2cccc3c2ccn3CC)CC[C@H]1O.
What is the InChIKey of (3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
The InChIKey is SOENTJXDDXWSRJ-UXHICEINSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-3-10-20(15-23)14-21(11-9-19(20)24)13-16-6-5-7-18-17(16)8-12-22(18)4-2/h5-8,12,19,23-24H,3-4,9-11,13-15H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
(3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol has a molecular weight of 330.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol is sourced from PubChem (CID 162626005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).