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

C23H25N5O4 — CID 135971861

IUPACN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C23H25N5O4/c1-13(2)16-10-17(20(30)11-19(16)29)22-25-26-23(24-21(31)12-32-4)28(22)15-5-6-18-14(9-15)7-8-27(18)3/h5-11,13,29-30H,12H2,1-4H3,(H,24,26,31)
InChIKeyJTNSKWLRTDCTIN-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.55
Rot. Bonds6

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

N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-methoxyacetamide (PubChem CID 135971861) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 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-methoxyacetamide.

Molecular Properties

Compound NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-methoxyacetamide
PubChem CID135971861
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C23H25N5O4/c1-13(2)16-10-17(20(30)11-19(16)29)22-25-26-23(24-21(31)12-32-4)28(22)15-5-6-18-14(9-15)7-8-27(18)3/h5-11,13,29-30H,12H2,1-4H3,(H,24,26,31)
InChIKeyJTNSKWLRTDCTIN-UHFFFAOYSA-N
XLogP3.55
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

CID 135564985
CID 135564985
CID 135971820
CID 135971820
CID 135971850
CID 135971850
CID 135971860
CID 135971860
CID 135971867
CID 135971867
CID 135971874
CID 135971874
CID 135971887
CID 135971887
CID 136097767
CID 136097767
CID 135971803
CID 135971803
CID 135971808
CID 135971808
CID 135971810
CID 135971810
CID 135971818
CID 135971818

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-methoxyacetamide?
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-methoxyacetamide (CID 135971861) is N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-methoxyacetamide.
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-methoxyacetamide?
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-methoxyacetamide is COCC(=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]-2-methoxyacetamide?
The InChIKey is JTNSKWLRTDCTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-13(2)16-10-17(20(30)11-19(16)29)22-25-26-23(24-21(31)12-32-4)28(22)15-5-6-18-14(9-15)7-8-27(18)3/h5-11,13,29-30H,12H2,1-4H3,(H,24,26,31).
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-methoxyacetamide?
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-methoxyacetamide has a molecular weight of 435.48 g/mol, XLogP of 3.55, 6 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]-2-methoxyacetamide is sourced from PubChem (CID 135971861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).