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

C25H23N5O4 — CID 135971841

IUPACN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)c3ccco3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C25H23N5O4/c1-14(2)17-12-18(21(32)13-20(17)31)23-27-28-25(26-24(33)22-5-4-10-34-22)30(23)16-6-7-19-15(11-16)8-9-29(19)3/h4-14,31-32H,1-3H3,(H,26,28,33)
InChIKeyGLDWMOZRBCZKFE-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.81
Rot. Bonds5

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

N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 135971841) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 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]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]furan-2-carboxamide
PubChem CID135971841
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)c3ccco3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C25H23N5O4/c1-14(2)17-12-18(21(32)13-20(17)31)23-27-28-25(26-24(33)22-5-4-10-34-22)30(23)16-6-7-19-15(11-16)8-9-29(19)3/h4-14,31-32H,1-3H3,(H,26,28,33)
InChIKeyGLDWMOZRBCZKFE-UHFFFAOYSA-N
XLogP4.81
TPSA118.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

CID 135971808
CID 135971808
CID 135971818
CID 135971818
CID 135971859
CID 135971859
CID 135971861
CID 135971861
CID 135924401
CID 135924401
CID 66986435
CID 66986435
CID 66986471
CID 66986471

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]furan-2-carboxamide?
The IUPAC name of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 135971841) is N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]furan-2-carboxamide.
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]furan-2-carboxamide?
The canonical SMILES for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]furan-2-carboxamide is CC(C)c1cc(-c2nnc(NC(=O)c3ccco3)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]furan-2-carboxamide?
The InChIKey is GLDWMOZRBCZKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-14(2)17-12-18(21(32)13-20(17)31)23-27-28-25(26-24(33)22-5-4-10-34-22)30(23)16-6-7-19-15(11-16)8-9-29(19)3/h4-14,31-32H,1-3H3,(H,26,28,33).
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]furan-2-carboxamide?
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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]furan-2-carboxamide is sourced from PubChem (CID 135971841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).