methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C23H24F2N2O4S — CID 57399011

IUPACmethyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNS(=O)(=O)c2cc(F)cc(F)c2)CCCC1
InChIInChI=1S/C23H24F2N2O4S/c1-31-23(28)15-7-8-22-20(11-15)19-5-2-3-6-21(19)27(22)10-4-9-26-32(29,30)18-13-16(24)12-17(25)14-18/h7-8,11-14,26H,2-6,9-10H2,1H3
InChIKeyKCUSBSLBAVTMPD-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.95
Rot. Bonds7

About methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57399011) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 g/mol. Its IUPAC name is methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57399011
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Namemethyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNS(=O)(=O)c2cc(F)cc(F)c2)CCCC1
InChIInChI=1S/C23H24F2N2O4S/c1-31-23(28)15-7-8-22-20(11-15)19-5-2-3-6-21(19)27(22)10-4-9-26-32(29,30)18-13-16(24)12-17(25)14-18/h7-8,11-14,26H,2-6,9-10H2,1H3
InChIKeyKCUSBSLBAVTMPD-UHFFFAOYSA-N
XLogP3.95
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate 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 methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57399011) is methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCNS(=O)(=O)c2cc(F)cc(F)c2)CCCC1.
What is the InChIKey of methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is KCUSBSLBAVTMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c1-31-23(28)15-7-8-22-20(11-15)19-5-2-3-6-21(19)27(22)10-4-9-26-32(29,30)18-13-16(24)12-17(25)14-18/h7-8,11-14,26H,2-6,9-10H2,1H3.
What are the key properties of methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57399011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).