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

C30H28BrFN6OS — CID 42658533

IUPAC2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
SMILESCCC(Sc1nnc2c3ccccc3n(Cc3ccc(Br)cc3)c2n1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C30H28BrFN6OS/c1-2-26(29(39)37-17-15-36(16-18-37)25-10-6-4-8-23(25)32)40-30-33-28-27(34-35-30)22-7-3-5-9-24(22)38(28)19-20-11-13-21(31)14-12-20/h3-14,26H,2,15-19H2,1H3
InChIKeySMJTVDPPNGEBHF-UHFFFAOYSA-N
MW619.56 g/mol
LogP6.15
Rot. Bonds7

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

2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one (PubChem CID 42658533) has the molecular formula C30H28BrFN6OS and a molecular weight of 619.56 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
PubChem CID42658533
Molecular FormulaC30H28BrFN6OS
Molecular Weight619.56 g/mol
Exact Mass618.12
IUPAC Name2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
SMILESCCC(Sc1nnc2c3ccccc3n(Cc3ccc(Br)cc3)c2n1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C30H28BrFN6OS/c1-2-26(29(39)37-17-15-36(16-18-37)25-10-6-4-8-23(25)32)40-30-33-28-27(34-35-30)22-7-3-5-9-24(22)38(28)19-20-11-13-21(31)14-12-20/h3-14,26H,2,15-19H2,1H3
InChIKeySMJTVDPPNGEBHF-UHFFFAOYSA-N
XLogP6.15
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 42658544
N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 6412425
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 42658494
2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 42738557
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372
(2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 6406889
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 42737953
4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one
CID 42737979
4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42658608
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide
CID 42737938
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
CID 7262767
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42936420

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one (CID 42658533) is 2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one is CCC(Sc1nnc2c3ccccc3n(Cc3ccc(Br)cc3)c2n1)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is SMJTVDPPNGEBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrFN6OS/c1-2-26(29(39)37-17-15-36(16-18-37)25-10-6-4-8-23(25)32)40-30-33-28-27(34-35-30)22-7-3-5-9-24(22)38(28)19-20-11-13-21(31)14-12-20/h3-14,26H,2,15-19H2,1H3.
What are the key properties of 2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one?
2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 619.56 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 42658533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).