(3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine

C28H34N6O — CID 54391884

IUPAC(3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine
SMILESc1ccc([C@@H]2COCCN2C[C@@H]2CCN(CCc3c[nH]c4ccc(Cn5cncn5)cc34)C2)cc1
InChIInChI=1S/C28H34N6O/c1-2-4-24(5-3-1)28-19-35-13-12-33(28)17-23-8-10-32(16-23)11-9-25-15-30-27-7-6-22(14-26(25)27)18-34-21-29-20-31-34/h1-7,14-15,20-21,23,28,30H,8-13,16-19H2/t23-,28+/m1/s1
InChIKeyVHFBGDSYEBQTFK-LXFBAYGMSA-N
MW470.62 g/mol
LogP3.75
Rot. Bonds8

About (3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine

(3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine (PubChem CID 54391884) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is (3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine.

Molecular Properties

Compound Name(3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine
PubChem CID54391884
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name(3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine
SMILESc1ccc([C@@H]2COCCN2C[C@@H]2CCN(CCc3c[nH]c4ccc(Cn5cncn5)cc34)C2)cc1
InChIInChI=1S/C28H34N6O/c1-2-4-24(5-3-1)28-19-35-13-12-33(28)17-23-8-10-32(16-23)11-9-25-15-30-27-7-6-22(14-26(25)27)18-34-21-29-20-31-34/h1-7,14-15,20-21,23,28,30H,8-13,16-19H2/t23-,28+/m1/s1
InChIKeyVHFBGDSYEBQTFK-LXFBAYGMSA-N
XLogP3.75
TPSA62.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-2-phenyl-1-[[(3R)-1-[2-[5-(1,2,4-triazol-1-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]piperidin-3-ol
CID 18665176
N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 23283188
3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
CID 11698398
N-methyl-N-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 23283185
N-benzyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
CID 10386282
N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 91281071
4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 70104584
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate
CID 67698369
bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
CID 67698373
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine benzoate
CID 53403364
3-[3-[4-[2-(4-fluorophenyl)propyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
CID 19610460
tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid
CID 23283223

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine?
The IUPAC name of (3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine (CID 54391884) is (3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine.
What is the SMILES notation for (3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine?
The canonical SMILES for (3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine is c1ccc([C@@H]2COCCN2C[C@@H]2CCN(CCc3c[nH]c4ccc(Cn5cncn5)cc34)C2)cc1.
What is the InChIKey of (3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine?
The InChIKey is VHFBGDSYEBQTFK-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H34N6O/c1-2-4-24(5-3-1)28-19-35-13-12-33(28)17-23-8-10-32(16-23)11-9-25-15-30-27-7-6-22(14-26(25)27)18-34-21-29-20-31-34/h1-7,14-15,20-21,23,28,30H,8-13,16-19H2/t23-,28+/m1/s1.
What are the key properties of (3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine?
(3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine has a molecular weight of 470.62 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine is sourced from PubChem (CID 54391884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).