methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate

C23H22N2O6S — CID 155682739

IUPACmethyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate
SMILESCOC(=O)CCc1cc2c3c(ccc(NS(=O)(=O)c4ccccc4OC)c3c1)N(C)C2=O
InChIInChI=1S/C23H22N2O6S/c1-25-18-10-9-17(24-32(28,29)20-7-5-4-6-19(20)30-2)15-12-14(8-11-21(26)31-3)13-16(22(15)18)23(25)27/h4-7,9-10,12-13,24H,8,11H2,1-3H3
InChIKeyNKMWIHGBJHIWLM-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.34
Rot. Bonds7

About methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate

methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate (PubChem CID 155682739) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate
PubChem CID155682739
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Namemethyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate
SMILESCOC(=O)CCc1cc2c3c(ccc(NS(=O)(=O)c4ccccc4OC)c3c1)N(C)C2=O
InChIInChI=1S/C23H22N2O6S/c1-25-18-10-9-17(24-32(28,29)20-7-5-4-6-19(20)30-2)15-12-14(8-11-21(26)31-3)13-16(22(15)18)23(25)27/h4-7,9-10,12-13,24H,8,11H2,1-3H3
InChIKeyNKMWIHGBJHIWLM-UHFFFAOYSA-N
XLogP3.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate?
The IUPAC name of methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate (CID 155682739) is methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate?
The canonical SMILES for methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate is COC(=O)CCc1cc2c3c(ccc(NS(=O)(=O)c4ccccc4OC)c3c1)N(C)C2=O.
What is the InChIKey of methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate?
The InChIKey is NKMWIHGBJHIWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-25-18-10-9-17(24-32(28,29)20-7-5-4-6-19(20)30-2)15-12-14(8-11-21(26)31-3)13-16(22(15)18)23(25)27/h4-7,9-10,12-13,24H,8,11H2,1-3H3.
What are the key properties of methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate?
methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate has a molecular weight of 454.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate is sourced from PubChem (CID 155682739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).