4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide

C27H32N6OS — CID 6414001

IUPAC4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESCc1cccc(Cn2c3ccccc3c3nnc(SCCCC(=O)NCCN4CCCC4)nc32)c1
InChIInChI=1S/C27H32N6OS/c1-20-8-6-9-21(18-20)19-33-23-11-3-2-10-22(23)25-26(33)29-27(31-30-25)35-17-7-12-24(34)28-13-16-32-14-4-5-15-32/h2-3,6,8-11,18H,4-5,7,12-17,19H2,1H3,(H,28,34)
InChIKeyPFBAIFGKADTPBF-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.42
Rot. Bonds10

About 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide

4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 6414001) has the molecular formula C27H32N6OS and a molecular weight of 488.66 g/mol. Its IUPAC name is 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
PubChem CID6414001
Molecular FormulaC27H32N6OS
Molecular Weight488.66 g/mol
Exact Mass488.24
IUPAC Name4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESCc1cccc(Cn2c3ccccc3c3nnc(SCCCC(=O)NCCN4CCCC4)nc32)c1
InChIInChI=1S/C27H32N6OS/c1-20-8-6-9-21(18-20)19-33-23-11-3-2-10-22(23)25-26(33)29-27(31-30-25)35-17-7-12-24(34)28-13-16-32-14-4-5-15-32/h2-3,6,8-11,18H,4-5,7,12-17,19H2,1H3,(H,28,34)
InChIKeyPFBAIFGKADTPBF-UHFFFAOYSA-N
XLogP4.42
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide
CID 6413572
N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737674
N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42658309
N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738772
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
CID 6412665
N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737724
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737667
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 6411372
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
CID 42805985
5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 42805991
N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42737457
1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
CID 42738798

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The IUPAC name of 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide (CID 6414001) is 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide.
What is the SMILES notation for 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The canonical SMILES for 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide is Cc1cccc(Cn2c3ccccc3c3nnc(SCCCC(=O)NCCN4CCCC4)nc32)c1.
What is the InChIKey of 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The InChIKey is PFBAIFGKADTPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6OS/c1-20-8-6-9-21(18-20)19-33-23-11-3-2-10-22(23)25-26(33)29-27(31-30-25)35-17-7-12-24(34)28-13-16-32-14-4-5-15-32/h2-3,6,8-11,18H,4-5,7,12-17,19H2,1H3,(H,28,34).
What are the key properties of 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 488.66 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 6414001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).