3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine

C28H28F3N5O2 — CID 89312114

IUPAC3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine
SMILESC=C(c1cc(C(C)C)c(O)cc1O)N(/C(=N/c1cccc(C(F)(F)F)c1)NN)c1ccc2c(ccn2C)c1
InChIInChI=1S/C28H28F3N5O2/c1-16(2)22-14-23(26(38)15-25(22)37)17(3)36(21-8-9-24-18(12-21)10-11-35(24)4)27(34-32)33-20-7-5-6-19(13-20)28(29,30)31/h5-16,37-38H,3,32H2,1-2,4H3,(H,33,34)
InChIKeyODWIYCKKXAQQFH-UHFFFAOYSA-N
MW523.56 g/mol
LogP6.36
Rot. Bonds5

About 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine

3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 89312114) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID89312114
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine
SMILESC=C(c1cc(C(C)C)c(O)cc1O)N(/C(=N/c1cccc(C(F)(F)F)c1)NN)c1ccc2c(ccn2C)c1
InChIInChI=1S/C28H28F3N5O2/c1-16(2)22-14-23(26(38)15-25(22)37)17(3)36(21-8-9-24-18(12-21)10-11-35(24)4)27(34-32)33-20-7-5-6-19(13-20)28(29,30)31/h5-16,37-38H,3,32H2,1-2,4H3,(H,33,34)
InChIKeyODWIYCKKXAQQFH-UHFFFAOYSA-N
XLogP6.36
TPSA99.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine (CID 89312114) is 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine is C=C(c1cc(C(C)C)c(O)cc1O)N(/C(=N/c1cccc(C(F)(F)F)c1)NN)c1ccc2c(ccn2C)c1.
What is the InChIKey of 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is ODWIYCKKXAQQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-16(2)22-14-23(26(38)15-25(22)37)17(3)36(21-8-9-24-18(12-21)10-11-35(24)4)27(34-32)33-20-7-5-6-19(13-20)28(29,30)31/h5-16,37-38H,3,32H2,1-2,4H3,(H,33,34).
What are the key properties of 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine?
3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 523.56 g/mol, XLogP of 6.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-(1-methylindol-5-yl)-2-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 89312114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).