N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide

C28H27N5O3 — CID 135971803

IUPACN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)Cc3ccccc3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C28H27N5O3/c1-17(2)21-15-22(25(35)16-24(21)34)27-30-31-28(29-26(36)13-18-7-5-4-6-8-18)33(27)20-9-10-23-19(14-20)11-12-32(23)3/h4-12,14-17,34-35H,13H2,1-3H3,(H,29,31,36)
InChIKeyXFQUQJHLRBIMIY-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.14
Rot. Bonds6

About N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide

N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide (PubChem CID 135971803) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide
PubChem CID135971803
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)Cc3ccccc3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C28H27N5O3/c1-17(2)21-15-22(25(35)16-24(21)34)27-30-31-28(29-26(36)13-18-7-5-4-6-8-18)33(27)20-9-10-23-19(14-20)11-12-32(23)3/h4-12,14-17,34-35H,13H2,1-3H3,(H,29,31,36)
InChIKeyXFQUQJHLRBIMIY-UHFFFAOYSA-N
XLogP5.14
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 135564985
CID 135564985
CID 135971833
CID 135971833
CID 135971867
CID 135971867
CID 135971874
CID 135971874
CID 135971887
CID 135971887
CID 135971808
CID 135971808
CID 135971809
CID 135971809
CID 135971810
CID 135971810
CID 135971818
CID 135971818
CID 135971827
CID 135971827
CID 135971831
CID 135971831
CID 135971832
CID 135971832

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide?
The IUPAC name of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide (CID 135971803) is N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide is CC(C)c1cc(-c2nnc(NC(=O)Cc3ccccc3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide?
The InChIKey is XFQUQJHLRBIMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17(2)21-15-22(25(35)16-24(21)34)27-30-31-28(29-26(36)13-18-7-5-4-6-8-18)33(27)20-9-10-23-19(14-20)11-12-32(23)3/h4-12,14-17,34-35H,13H2,1-3H3,(H,29,31,36).
What are the key properties of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide?
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide has a molecular weight of 481.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide is sourced from PubChem (CID 135971803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).