3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol

C24H24N2O2S — CID 141177075

IUPAC3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol
SMILESCOc1ccc(-c2ccc(-n3cc(SC(C)(C)C)c4cc(O)ccc43)cc2)cn1
InChIInChI=1S/C24H24N2O2S/c1-24(2,3)29-22-15-26(21-11-10-19(27)13-20(21)22)18-8-5-16(6-9-18)17-7-12-23(28-4)25-14-17/h5-15,27H,1-4H3
InChIKeyBGISOPCZXHCJON-UHFFFAOYSA-N
MW404.54 g/mol
LogP6.30
Rot. Bonds4

About 3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol

3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol (PubChem CID 141177075) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol.

Molecular Properties

Compound Name3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol
PubChem CID141177075
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol
SMILESCOc1ccc(-c2ccc(-n3cc(SC(C)(C)C)c4cc(O)ccc43)cc2)cn1
InChIInChI=1S/C24H24N2O2S/c1-24(2,3)29-22-15-26(21-11-10-19(27)13-20(21)22)18-8-5-16(6-9-18)17-7-12-23(28-4)25-14-17/h5-15,27H,1-4H3
InChIKeyBGISOPCZXHCJON-UHFFFAOYSA-N
XLogP6.30
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol?
The IUPAC name of 3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol (CID 141177075) is 3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol.
What is the SMILES notation for 3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol?
The canonical SMILES for 3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol is COc1ccc(-c2ccc(-n3cc(SC(C)(C)C)c4cc(O)ccc43)cc2)cn1.
What is the InChIKey of 3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol?
The InChIKey is BGISOPCZXHCJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-24(2,3)29-22-15-26(21-11-10-19(27)13-20(21)22)18-8-5-16(6-9-18)17-7-12-23(28-4)25-14-17/h5-15,27H,1-4H3.
What are the key properties of 3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol?
3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol has a molecular weight of 404.54 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]indol-5-ol is sourced from PubChem (CID 141177075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).