2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

C31H31FN6O2S — CID 42658851

IUPAC2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)Sc3nnc4c5cc(C)ccc5n(Cc5ccccc5F)c4n3)CC2)cc1
InChIInChI=1S/C31H31FN6O2S/c1-20-8-13-27-25(18-20)28-29(38(27)19-22-6-4-5-7-26(22)32)33-31(35-34-28)41-21(2)30(39)37-16-14-36(15-17-37)23-9-11-24(40-3)12-10-23/h4-13,18,21H,14-17,19H2,1-3H3
InChIKeyDYOQHTPJJVFDSG-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.31
Rot. Bonds7

About 2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 42658851) has the molecular formula C31H31FN6O2S and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID42658851
Molecular FormulaC31H31FN6O2S
Molecular Weight570.69 g/mol
Exact Mass570.22
IUPAC Name2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)Sc3nnc4c5cc(C)ccc5n(Cc5ccccc5F)c4n3)CC2)cc1
InChIInChI=1S/C31H31FN6O2S/c1-20-8-13-27-25(18-20)28-29(38(27)19-22-6-4-5-7-26(22)32)33-31(35-34-28)41-21(2)30(39)37-16-14-36(15-17-37)23-9-11-24(40-3)12-10-23/h4-13,18,21H,14-17,19H2,1-3H3
InChIKeyDYOQHTPJJVFDSG-UHFFFAOYSA-N
XLogP5.31
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42738958
3-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110298802
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46619643
2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46771977
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7257496
2-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737459
5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 6400963
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
CID 42738110
8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 6412016

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 42658851) is 2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccc(N2CCN(C(=O)C(C)Sc3nnc4c5cc(C)ccc5n(Cc5ccccc5F)c4n3)CC2)cc1.
What is the InChIKey of 2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is DYOQHTPJJVFDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2S/c1-20-8-13-27-25(18-20)28-29(38(27)19-22-6-4-5-7-26(22)32)33-31(35-34-28)41-21(2)30(39)37-16-14-36(15-17-37)23-9-11-24(40-3)12-10-23/h4-13,18,21H,14-17,19H2,1-3H3.
What are the key properties of 2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 570.69 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42658851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).