2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol

C30H29N5O2S — CID 142181035

IUPAC2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol
SMILESCC/C=C(\Nc1cccc(NSc2ccc(-c3noc(-c4cc5cc(O)ccc5[nH]4)n3)cc2)c1)C1(C)CC1
InChIInChI=1S/C30H29N5O2S/c1-3-5-27(30(2)14-15-30)31-21-6-4-7-22(18-21)35-38-24-11-8-19(9-12-24)28-33-29(37-34-28)26-17-20-16-23(36)10-13-25(20)32-26/h4-13,16-18,31-32,35-36H,3,14-15H2,1-2H3/b27-5-
InChIKeyNMITXXLTOHCEGZ-HCEIJDMSSA-N
MW523.66 g/mol
LogP8.22
Rot. Bonds9

About 2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol

2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol (PubChem CID 142181035) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol.

Molecular Properties

Compound Name2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol
PubChem CID142181035
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol
SMILESCC/C=C(\Nc1cccc(NSc2ccc(-c3noc(-c4cc5cc(O)ccc5[nH]4)n3)cc2)c1)C1(C)CC1
InChIInChI=1S/C30H29N5O2S/c1-3-5-27(30(2)14-15-30)31-21-6-4-7-22(18-21)35-38-24-11-8-19(9-12-24)28-33-29(37-34-28)26-17-20-16-23(36)10-13-25(20)32-26/h4-13,16-18,31-32,35-36H,3,14-15H2,1-2H3/b27-5-
InChIKeyNMITXXLTOHCEGZ-HCEIJDMSSA-N
XLogP8.22
TPSA99.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-ol
CID 135894697
N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide
CID 142181068
N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide
CID 142181044
N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide
CID 142181046
N-[4-[5-(5-chloro-1H-indol-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide
CID 135964979
N-[3-[3-(5-bromo-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]oxolane-2-carboxamide
CID 166273225
N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53013476
ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide
CID 142181099
N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
CID 21060751
4-[3-(9H-carbazol-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137028422
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]-N-(3-methylsulfanylphenyl)acetamide
CID 53091216
2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-2-yl]phenol
CID 129122103

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol?
The IUPAC name of 2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol (CID 142181035) is 2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol.
What is the SMILES notation for 2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol?
The canonical SMILES for 2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol is CC/C=C(\Nc1cccc(NSc2ccc(-c3noc(-c4cc5cc(O)ccc5[nH]4)n3)cc2)c1)C1(C)CC1.
What is the InChIKey of 2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol?
The InChIKey is NMITXXLTOHCEGZ-HCEIJDMSSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-3-5-27(30(2)14-15-30)31-21-6-4-7-22(18-21)35-38-24-11-8-19(9-12-24)28-33-29(37-34-28)26-17-20-16-23(36)10-13-25(20)32-26/h4-13,16-18,31-32,35-36H,3,14-15H2,1-2H3/b27-5-.
What are the key properties of 2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol?
2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol has a molecular weight of 523.66 g/mol, XLogP of 8.22, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol is sourced from PubChem (CID 142181035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).