1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide

C22H20N4O3S — CID 90670241

IUPAC1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NCc4[nH]nc5ccc(C)cc45)ccc1c23
InChIInChI=1S/C22H20N4O3S/c1-3-26-19-9-10-20(14-5-4-6-15(21(14)19)22(26)27)30(28,29)23-12-18-16-11-13(2)7-8-17(16)24-25-18/h4-11,23H,3,12H2,1-2H3,(H,24,25)
InChIKeyFLEGYXZFZBOCSJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.48
Rot. Bonds5

About 1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide

1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide (PubChem CID 90670241) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
PubChem CID90670241
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NCc4[nH]nc5ccc(C)cc45)ccc1c23
InChIInChI=1S/C22H20N4O3S/c1-3-26-19-9-10-20(14-5-4-6-15(21(14)19)22(26)27)30(28,29)23-12-18-16-11-13(2)7-8-17(16)24-25-18/h4-11,23H,3,12H2,1-2H3,(H,24,25)
InChIKeyFLEGYXZFZBOCSJ-UHFFFAOYSA-N
XLogP3.48
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The IUPAC name of 1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide (CID 90670241) is 1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide.
What is the SMILES notation for 1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The canonical SMILES for 1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide is CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4[nH]nc5ccc(C)cc45)ccc1c23.
What is the InChIKey of 1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The InChIKey is FLEGYXZFZBOCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-26-19-9-10-20(14-5-4-6-15(21(14)19)22(26)27)30(28,29)23-12-18-16-11-13(2)7-8-17(16)24-25-18/h4-11,23H,3,12H2,1-2H3,(H,24,25).
What are the key properties of 1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide has a molecular weight of 420.49 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 90670241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).