3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

C23H27N3O4S — CID 170652548

IUPAC3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)NC2CCc3c(c4ccccc4n3CCC(=O)O)C2)cc1
InChIInChI=1S/C23H27N3O4S/c1-25(2)17-8-10-18(11-9-17)31(29,30)24-16-7-12-22-20(15-16)19-5-3-4-6-21(19)26(22)14-13-23(27)28/h3-6,8-11,16,24H,7,12-15H2,1-2H3,(H,27,28)
InChIKeyYKERXIXFJPXFCO-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.02
Rot. Bonds7

About 3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (PubChem CID 170652548) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
PubChem CID170652548
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)NC2CCc3c(c4ccccc4n3CCC(=O)O)C2)cc1
InChIInChI=1S/C23H27N3O4S/c1-25(2)17-8-10-18(11-9-17)31(29,30)24-16-7-12-22-20(15-16)19-5-3-4-6-21(19)26(22)14-13-23(27)28/h3-6,8-11,16,24H,7,12-15H2,1-2H3,(H,27,28)
InChIKeyYKERXIXFJPXFCO-UHFFFAOYSA-N
XLogP3.02
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 173377940
3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 5036
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride
CID 53250537
benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 53250390
3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 53250235
methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 14687304
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 141187924
3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 14987078
3-[(3S)-3-amino-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 98008228
3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 176830950
3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride
CID 19754509
3-[3-[(4-fluorophenyl)sulfanylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 142830894

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The IUPAC name of 3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (CID 170652548) is 3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is CN(C)c1ccc(S(=O)(=O)NC2CCc3c(c4ccccc4n3CCC(=O)O)C2)cc1.
What is the InChIKey of 3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The InChIKey is YKERXIXFJPXFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-25(2)17-8-10-18(11-9-17)31(29,30)24-16-7-12-22-20(15-16)19-5-3-4-6-21(19)26(22)14-13-23(27)28/h3-6,8-11,16,24H,7,12-15H2,1-2H3,(H,27,28).
What are the key properties of 3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid has a molecular weight of 441.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is sourced from PubChem (CID 170652548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).