tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate

C23H23N3O4S — CID 52949729

IUPACtert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2cnccc2n3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H23N3O4S/c1-15-5-8-17(9-6-15)31(28,29)25-16-7-10-20-18(13-16)19-14-24-12-11-21(19)26(20)22(27)30-23(2,3)4/h5-14,25H,1-4H3
InChIKeyNYSLZWFXKUPUMN-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.08
Rot. Bonds3

About tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate

tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate (PubChem CID 52949729) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate
PubChem CID52949729
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Nametert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2cnccc2n3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H23N3O4S/c1-15-5-8-17(9-6-15)31(28,29)25-16-7-10-20-18(13-16)19-14-24-12-11-21(19)26(20)22(27)30-23(2,3)4/h5-14,25H,1-4H3
InChIKeyNYSLZWFXKUPUMN-UHFFFAOYSA-N
XLogP5.08
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate?
The IUPAC name of tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate (CID 52949729) is tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate?
The canonical SMILES for tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2cnccc2n3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate?
The InChIKey is NYSLZWFXKUPUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-15-5-8-17(9-6-15)31(28,29)25-16-7-10-20-18(13-16)19-14-24-12-11-21(19)26(20)22(27)30-23(2,3)4/h5-14,25H,1-4H3.
What are the key properties of tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate?
tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate is sourced from PubChem (CID 52949729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).