4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine

C29H27N5O — CID 164887573

IUPAC4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine
SMILESc1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H27N5O/c1-2-6-22(7-3-1)28-29(23-12-10-21(11-13-23)20-34-14-16-35-17-15-34)33-32-27(31-28)18-24-19-30-26-9-5-4-8-25(24)26/h1-13,19,30H,14-18,20H2
InChIKeyXGBKJLWLVCHTCR-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.11
Rot. Bonds6

About 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine

4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine (PubChem CID 164887573) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine
PubChem CID164887573
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC Name4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine
SMILESc1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H27N5O/c1-2-6-22(7-3-1)28-29(23-12-10-21(11-13-23)20-34-14-16-35-17-15-34)33-32-27(31-28)18-24-19-30-26-9-5-4-8-25(24)26/h1-13,19,30H,14-18,20H2
InChIKeyXGBKJLWLVCHTCR-UHFFFAOYSA-N
XLogP5.11
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine with MolForge

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Related Compounds

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CID 25229526
6-(1H-indol-5-yl)-4-morpholin-4-yl-1-piperidin-4-yl-1H-pyrazolo[3,4-d]pyrimidine
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US9266891, III-19
CID 90161075
4-[3-(6-Piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 86582454
(3R)-3-methyl-4-[1-methyl-6-(1H-pyrrolo[2,3-d]pyridazin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720891
Benzimidazole deriv. 6
CID 5329406
Pyrazolo pyrimidine, 5n
CID 44520818
Pyrazolo pyrimidine, 5o
CID 44520819
Pyrazolo pyrimidine, 5p
CID 44520820
Pyrazolo pyrimidine, 5q
CID 44520821

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine (CID 164887573) is 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine is c1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine?
The InChIKey is XGBKJLWLVCHTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O/c1-2-6-22(7-3-1)28-29(23-12-10-21(11-13-23)20-34-14-16-35-17-15-34)33-32-27(31-28)18-24-19-30-26-9-5-4-8-25(24)26/h1-13,19,30H,14-18,20H2.
What are the key properties of 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine?
4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine has a molecular weight of 461.57 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 164887573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).