2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid

C20H20ClN3O4S — CID 46195153

IUPAC2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
SMILESCN(C1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O4S/c1-23(29(27,28)15-7-4-13(21)5-8-15)14-6-9-17-16(11-14)20-18(3-2-10-22-20)24(17)12-19(25)26/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,25,26)
InChIKeyOMOMEODOHUQXPL-UHFFFAOYSA-N
MW433.92 g/mol
LogP2.95
Rot. Bonds5

About 2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid

2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid (PubChem CID 46195153) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
PubChem CID46195153
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Name2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
SMILESCN(C1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O4S/c1-23(29(27,28)15-7-4-13(21)5-8-15)14-6-9-17-16(11-14)20-18(3-2-10-22-20)24(17)12-19(25)26/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,25,26)
InChIKeyOMOMEODOHUQXPL-UHFFFAOYSA-N
XLogP2.95
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid (CID 46195153) is 2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid is CN(C1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
The InChIKey is OMOMEODOHUQXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-23(29(27,28)15-7-4-13(21)5-8-15)14-6-9-17-16(11-14)20-18(3-2-10-22-20)24(17)12-19(25)26/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid has a molecular weight of 433.92 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid is sourced from PubChem (CID 46195153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).