4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one

C26H22N2O4S — CID 11753908

IUPAC4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCN(C)c1cccc2c(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cccc12
InChIInChI=1S/C26H22N2O4S/c1-27(2)23-11-5-9-21-20(23)8-6-12-24(21)33(31,32)28-22-10-4-3-7-18(22)17-25(28)26(30)15-13-19(29)14-16-26/h3-17,30H,1-2H3
InChIKeyMKJBEFVXLSXUDV-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.98
Rot. Bonds4

About 4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one

4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one (PubChem CID 11753908) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one
PubChem CID11753908
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCN(C)c1cccc2c(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cccc12
InChIInChI=1S/C26H22N2O4S/c1-27(2)23-11-5-9-21-20(23)8-6-12-24(21)33(31,32)28-22-10-4-3-7-18(22)17-25(28)26(30)15-13-19(29)14-16-26/h3-17,30H,1-2H3
InChIKeyMKJBEFVXLSXUDV-UHFFFAOYSA-N
XLogP3.98
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one 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-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one (CID 11753908) is 4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one is CN(C)c1cccc2c(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cccc12.
What is the InChIKey of 4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The InChIKey is MKJBEFVXLSXUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-27(2)23-11-5-9-21-20(23)8-6-12-24(21)33(31,32)28-22-10-4-3-7-18(22)17-25(28)26(30)15-13-19(29)14-16-26/h3-17,30H,1-2H3.
What are the key properties of 4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one has a molecular weight of 458.54 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11753908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).