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

C29H26BrN5OS — CID 42658544

IUPAC2-[[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
SMILESCCC(Sc1nnc2c3ccccc3n(Cc3ccc(Br)cc3)c2n1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C29H26BrN5OS/c1-2-25(28(36)34-16-15-20-7-3-4-8-21(20)18-34)37-29-31-27-26(32-33-29)23-9-5-6-10-24(23)35(27)17-19-11-13-22(30)14-12-19/h3-14,25H,2,15-18H2,1H3
InChIKeyKGHFYTZBSPEDIC-UHFFFAOYSA-N
MW572.53 g/mol
LogP6.25
Rot. Bonds6

About 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

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 (PubChem CID 42658544) has the molecular formula C29H26BrN5OS and a molecular weight of 572.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID42658544
Molecular FormulaC29H26BrN5OS
Molecular Weight572.53 g/mol
Exact Mass571.10
IUPAC Name2-[[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
SMILESCCC(Sc1nnc2c3ccccc3n(Cc3ccc(Br)cc3)c2n1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C29H26BrN5OS/c1-2-25(28(36)34-16-15-20-7-3-4-8-21(20)18-34)37-29-31-27-26(32-33-29)23-9-5-6-10-24(23)35(27)17-19-11-13-22(30)14-12-19/h3-14,25H,2,15-18H2,1H3
InChIKeyKGHFYTZBSPEDIC-UHFFFAOYSA-N
XLogP6.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 42658533
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one
CID 42658794
ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 42658475
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
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-propan-2-ylpentanamide
CID 42737789
2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 42738557
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 3173725
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]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 42658494
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
(2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 6406889
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372

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-(3,4-dihydro-1H-isoquinolin-2-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-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 42658544) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(Sc1nnc2c3ccccc3n(Cc3ccc(Br)cc3)c2n1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is KGHFYTZBSPEDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN5OS/c1-2-25(28(36)34-16-15-20-7-3-4-8-21(20)18-34)37-29-31-27-26(32-33-29)23-9-5-6-10-24(23)35(27)17-19-11-13-22(30)14-12-19/h3-14,25H,2,15-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 572.53 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 42658544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).