2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol

C32H25N5O2S — CID 138757279

IUPAC2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol
SMILESCOc1ccc(O)c(Nc2nnc(-c3ccc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc3)s2)c1
InChIInChI=1S/C32H25N5O2S/c1-39-21-14-15-29(38)28(16-21)35-32-37-36-31(40-32)20-12-10-19(11-13-20)30(24-17-33-26-8-4-2-6-22(24)26)25-18-34-27-9-5-3-7-23(25)27/h2-18,30,33-34,38H,1H3,(H,35,37)
InChIKeyGCGCNLOZIFPWJE-UHFFFAOYSA-N
MW543.65 g/mol
LogP7.81
Rot. Bonds7

About 2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol

2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol (PubChem CID 138757279) has the molecular formula C32H25N5O2S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol
PubChem CID138757279
Molecular FormulaC32H25N5O2S
Molecular Weight543.65 g/mol
Exact Mass543.17
IUPAC Name2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol
SMILESCOc1ccc(O)c(Nc2nnc(-c3ccc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc3)s2)c1
InChIInChI=1S/C32H25N5O2S/c1-39-21-14-15-29(38)28(16-21)35-32-37-36-31(40-32)20-12-10-19(11-13-20)30(24-17-33-26-8-4-2-6-22(24)26)25-18-34-27-9-5-3-7-23(25)27/h2-18,30,33-34,38H,1H3,(H,35,37)
InChIKeyGCGCNLOZIFPWJE-UHFFFAOYSA-N
XLogP7.81
TPSA98.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 57.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol?
The IUPAC name of 2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol (CID 138757279) is 2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol.
What is the SMILES notation for 2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol?
The canonical SMILES for 2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol is COc1ccc(O)c(Nc2nnc(-c3ccc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc3)s2)c1.
What is the InChIKey of 2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol?
The InChIKey is GCGCNLOZIFPWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O2S/c1-39-21-14-15-29(38)28(16-21)35-32-37-36-31(40-32)20-12-10-19(11-13-20)30(24-17-33-26-8-4-2-6-22(24)26)25-18-34-27-9-5-3-7-23(25)27/h2-18,30,33-34,38H,1H3,(H,35,37).
What are the key properties of 2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol?
2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol has a molecular weight of 543.65 g/mol, XLogP of 7.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[bis(1H-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-methoxyphenol is sourced from PubChem (CID 138757279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).