tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate

C24H28N2O2S — CID 11718462

IUPACtert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate
SMILESCSc1ccc2c(c1)c1c(n2C(=O)OC(C)(C)C)CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H28N2O2S/c1-24(2,3)28-23(27)26-21-11-10-18(29-4)14-19(21)20-16-25(13-12-22(20)26)15-17-8-6-5-7-9-17/h5-11,14H,12-13,15-16H2,1-4H3
InChIKeyVCQOOMOGVWNNGC-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.70
Rot. Bonds3

About tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate

tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate (PubChem CID 11718462) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate
PubChem CID11718462
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Nametert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate
SMILESCSc1ccc2c(c1)c1c(n2C(=O)OC(C)(C)C)CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H28N2O2S/c1-24(2,3)28-23(27)26-21-11-10-18(29-4)14-19(21)20-16-25(13-12-22(20)26)15-17-8-6-5-7-9-17/h5-11,14H,12-13,15-16H2,1-4H3
InChIKeyVCQOOMOGVWNNGC-UHFFFAOYSA-N
XLogP5.70
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate (CID 11718462) is tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate is CSc1ccc2c(c1)c1c(n2C(=O)OC(C)(C)C)CCN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate?
The InChIKey is VCQOOMOGVWNNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-24(2,3)28-23(27)26-21-11-10-18(29-4)14-19(21)20-16-25(13-12-22(20)26)15-17-8-6-5-7-9-17/h5-11,14H,12-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate?
tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate has a molecular weight of 408.57 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-8-methylsulfanyl-3,4-dihydro-1H-pyrido[4,3-b]indole-5-carboxylate is sourced from PubChem (CID 11718462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).