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

C23H32N2O4S — CID 176830950

IUPAC3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
SMILESCC1CCC(S(=O)(=O)N(C)C2CCc3c(c4ccccc4n3CCC(=O)O)C2)CC1
InChIInChI=1S/C23H32N2O4S/c1-16-7-10-18(11-8-16)30(28,29)24(2)17-9-12-22-20(15-17)19-5-3-4-6-21(19)25(22)14-13-23(26)27/h3-6,16-18H,7-15H2,1-2H3,(H,26,27)
InChIKeyWAVYGRUKGZGOAL-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.81
Rot. Bonds6

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

3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (PubChem CID 176830950) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
PubChem CID176830950
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
SMILESCC1CCC(S(=O)(=O)N(C)C2CCc3c(c4ccccc4n3CCC(=O)O)C2)CC1
InChIInChI=1S/C23H32N2O4S/c1-16-7-10-18(11-8-16)30(28,29)24(2)17-9-12-22-20(15-17)19-5-3-4-6-21(19)25(22)14-13-23(26)27/h3-6,16-18H,7-15H2,1-2H3,(H,26,27)
InChIKeyWAVYGRUKGZGOAL-UHFFFAOYSA-N
XLogP3.81
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-3-amino-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 98008228
3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 170652548
3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid
CID 67997629
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
2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid
CID 45107220
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride
CID 53250537
N,N-dimethyl-9-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydrocarbazol-3-amine
CID 23470496
benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 53250390
3-[3-[(4-fluorophenyl)sulfanylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 142830894
3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 53250235
2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
CID 46195156

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The IUPAC name of 3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (CID 176830950) is 3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.
What is the SMILES notation for 3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The canonical SMILES for 3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is CC1CCC(S(=O)(=O)N(C)C2CCc3c(c4ccccc4n3CCC(=O)O)C2)CC1.
What is the InChIKey of 3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The InChIKey is WAVYGRUKGZGOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-16-7-10-18(11-8-16)30(28,29)24(2)17-9-12-22-20(15-17)19-5-3-4-6-21(19)25(22)14-13-23(26)27/h3-6,16-18H,7-15H2,1-2H3,(H,26,27).
What are the key properties of 3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid has a molecular weight of 432.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-(4-methylcyclohexyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is sourced from PubChem (CID 176830950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).