N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine

C20H26N4O — CID 96510800

IUPACN-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1nn(C)c(C)c1[C@@H]1OCC[C@@H]1CNCc1cccc2[nH]ccc12
InChIInChI=1S/C20H26N4O/c1-13-19(14(2)24(3)23-13)20-16(8-10-25-20)12-21-11-15-5-4-6-18-17(15)7-9-22-18/h4-7,9,16,20-22H,8,10-12H2,1-3H3/t16-,20-/m1/s1
InChIKeyJQIBVEOWVXDFNI-OXQOHEQNSA-N
MW338.45 g/mol
LogP3.39
Rot. Bonds5

About N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine

N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 96510800) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID96510800
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC NameN-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1nn(C)c(C)c1[C@@H]1OCC[C@@H]1CNCc1cccc2[nH]ccc12
InChIInChI=1S/C20H26N4O/c1-13-19(14(2)24(3)23-13)20-16(8-10-25-20)12-21-11-15-5-4-6-18-17(15)7-9-22-18/h4-7,9,16,20-22H,8,10-12H2,1-3H3/t16-,20-/m1/s1
InChIKeyJQIBVEOWVXDFNI-OXQOHEQNSA-N
XLogP3.39
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778524
N-(thiophen-2-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778536
N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778537
[5-[[[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]furan-2-yl]methanol
CID 95778532
N-[(1-methylpyrazol-4-yl)methyl]-1-[(2S,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778546
N-(1H-indol-4-ylmethyl)-1-(1-methylpiperidin-4-yl)methanamine
CID 63378381
4-[(1H-indol-4-ylmethylamino)methyl]cyclohexan-1-ol
CID 106125391
(1R)-1-(4-chlorophenyl)-N-[[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methyl]ethanamine
CID 129461370
(2S,3S)-N-(1H-indol-4-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine
CID 128976373
N-(1H-indol-4-ylmethyl)-2-methyloxolan-3-amine
CID 82725136
N-(1H-indol-4-ylmethyl)-2-methyloxan-4-amine
CID 113346334
2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine
CID 122235494

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 96510800) is N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine is Cc1nn(C)c(C)c1[C@@H]1OCC[C@@H]1CNCc1cccc2[nH]ccc12.
What is the InChIKey of N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is JQIBVEOWVXDFNI-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H26N4O/c1-13-19(14(2)24(3)23-13)20-16(8-10-25-20)12-21-11-15-5-4-6-18-17(15)7-9-22-18/h4-7,9,16,20-22H,8,10-12H2,1-3H3/t16-,20-/m1/s1.
What are the key properties of N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 338.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 96510800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).