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

C22H23N5O3 — CID 135971874

IUPACN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C22H23N5O3/c1-12(2)16-10-17(20(30)11-19(16)29)21-24-25-22(23-13(3)28)27(21)15-5-6-18-14(9-15)7-8-26(18)4/h5-12,29-30H,1-4H3,(H,23,25,28)
InChIKeyNQYVUOUNGQDZAU-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.92
Rot. Bonds4

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

N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 135971874) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 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]acetamide.

Molecular Properties

Compound NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
PubChem CID135971874
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C22H23N5O3/c1-12(2)16-10-17(20(30)11-19(16)29)21-24-25-22(23-13(3)28)27(21)15-5-6-18-14(9-15)7-8-26(18)4/h5-12,29-30H,1-4H3,(H,23,25,28)
InChIKeyNQYVUOUNGQDZAU-UHFFFAOYSA-N
XLogP3.92
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]acetamide?
The IUPAC name of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide (CID 135971874) is N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide.
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]acetamide?
The canonical SMILES for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide is CC(=O)Nc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1.
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]acetamide?
The InChIKey is NQYVUOUNGQDZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-12(2)16-10-17(20(30)11-19(16)29)21-24-25-22(23-13(3)28)27(21)15-5-6-18-14(9-15)7-8-26(18)4/h5-12,29-30H,1-4H3,(H,23,25,28).
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]acetamide?
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 405.46 g/mol, XLogP of 3.92, 4 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]acetamide is sourced from PubChem (CID 135971874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).