2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid

C22H26N2O4S — CID 70840157

IUPAC2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3=C(NC4C=CC=CC34)C2C(=O)O)cc1
InChIInChI=1S/C22H26N2O4S/c1-22(2,3)14-8-10-15(11-9-14)29(27,28)24-13-12-17-16-6-4-5-7-18(16)23-19(17)20(24)21(25)26/h4-11,16,18,20,23H,12-13H2,1-3H3,(H,25,26)
InChIKeyTVDNFRUHQYVYPI-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.80
Rot. Bonds3

About 2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid

2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 70840157) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid
PubChem CID70840157
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3=C(NC4C=CC=CC34)C2C(=O)O)cc1
InChIInChI=1S/C22H26N2O4S/c1-22(2,3)14-8-10-15(11-9-14)29(27,28)24-13-12-17-16-6-4-5-7-18(16)23-19(17)20(24)21(25)26/h4-11,16,18,20,23H,12-13H2,1-3H3,(H,25,26)
InChIKeyTVDNFRUHQYVYPI-UHFFFAOYSA-N
XLogP2.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid (CID 70840157) is 2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=C(NC4C=CC=CC34)C2C(=O)O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid?
The InChIKey is TVDNFRUHQYVYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-22(2,3)14-8-10-15(11-9-14)29(27,28)24-13-12-17-16-6-4-5-7-18(16)23-19(17)20(24)21(25)26/h4-11,16,18,20,23H,12-13H2,1-3H3,(H,25,26).
What are the key properties of 2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid?
2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 70840157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).