4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole

C23H22N2O6S — CID 175075431

IUPAC4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole
SMILESCOC(=O)CCc1cc2c3c(ccc(N(c4ccccc4OC)S(=O)O)c3c1)N(C)C2=O
InChIInChI=1S/C23H22N2O6S/c1-24-19-10-9-17(25(32(28)29)18-6-4-5-7-20(18)30-2)15-12-14(8-11-21(26)31-3)13-16(22(15)19)23(24)27/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,28,29)
InChIKeyXTTFFPPXOOFBCQ-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.82
Rot. Bonds7

About 4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole

4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole (PubChem CID 175075431) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole.

Molecular Properties

Compound Name4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole
PubChem CID175075431
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole
SMILESCOC(=O)CCc1cc2c3c(ccc(N(c4ccccc4OC)S(=O)O)c3c1)N(C)C2=O
InChIInChI=1S/C23H22N2O6S/c1-24-19-10-9-17(25(32(28)29)18-6-4-5-7-20(18)30-2)15-12-14(8-11-21(26)31-3)13-16(22(15)19)23(24)27/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,28,29)
InChIKeyXTTFFPPXOOFBCQ-UHFFFAOYSA-N
XLogP3.82
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole?
The IUPAC name of 4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole (CID 175075431) is 4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole.
What is the SMILES notation for 4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole?
The canonical SMILES for 4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole is COC(=O)CCc1cc2c3c(ccc(N(c4ccccc4OC)S(=O)O)c3c1)N(C)C2=O.
What is the InChIKey of 4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole?
The InChIKey is XTTFFPPXOOFBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-24-19-10-9-17(25(32(28)29)18-6-4-5-7-20(18)30-2)15-12-14(8-11-21(26)31-3)13-16(22(15)19)23(24)27/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,28,29).
What are the key properties of 4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole?
4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole has a molecular weight of 454.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-oxopropyl)-6-(2-methoxy-N-sulfinoanilino)-1-methyl-2-oxobenzo[cd]indole is sourced from PubChem (CID 175075431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).