2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide

C23H24N4O2 — CID 16671068

IUPAC2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide
SMILESCc1ccc(C2=NN(CC(=O)NC(C)C)C(=O)c3cc4ccccc4n3C2)cc1
InChIInChI=1S/C23H24N4O2/c1-15(2)24-22(28)14-27-23(29)21-12-18-6-4-5-7-20(18)26(21)13-19(25-27)17-10-8-16(3)9-11-17/h4-12,15H,13-14H2,1-3H3,(H,24,28)
InChIKeyVQBUGJZRQRWQFW-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.33
Rot. Bonds4

About 2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide

2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide (PubChem CID 16671068) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide
PubChem CID16671068
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide
SMILESCc1ccc(C2=NN(CC(=O)NC(C)C)C(=O)c3cc4ccccc4n3C2)cc1
InChIInChI=1S/C23H24N4O2/c1-15(2)24-22(28)14-27-23(29)21-12-18-6-4-5-7-20(18)26(21)13-19(25-27)17-10-8-16(3)9-11-17/h4-12,15H,13-14H2,1-3H3,(H,24,28)
InChIKeyVQBUGJZRQRWQFW-UHFFFAOYSA-N
XLogP3.33
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide (CID 16671068) is 2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide is Cc1ccc(C2=NN(CC(=O)NC(C)C)C(=O)c3cc4ccccc4n3C2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide?
The InChIKey is VQBUGJZRQRWQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15(2)24-22(28)14-27-23(29)21-12-18-6-4-5-7-20(18)26(21)13-19(25-27)17-10-8-16(3)9-11-17/h4-12,15H,13-14H2,1-3H3,(H,24,28).
What are the key properties of 2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide?
2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide has a molecular weight of 388.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 16671068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).