4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

C26H26N6O2 — CID 135971871

IUPAC4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2nnc(Nc3cccc(N)c3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C26H26N6O2/c1-15(2)20-13-21(24(34)14-23(20)33)25-29-30-26(28-18-6-4-5-17(27)12-18)32(25)19-7-8-22-16(11-19)9-10-31(22)3/h4-15,33-34H,27H2,1-3H3,(H,28,30)
InChIKeyFCCBATACBZGWEY-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.29
Rot. Bonds5

About 4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 135971871) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID135971871
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2nnc(Nc3cccc(N)c3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C26H26N6O2/c1-15(2)20-13-21(24(34)14-23(20)33)25-29-30-26(28-18-6-4-5-17(27)12-18)32(25)19-7-8-22-16(11-19)9-10-31(22)3/h4-15,33-34H,27H2,1-3H3,(H,28,30)
InChIKeyFCCBATACBZGWEY-UHFFFAOYSA-N
XLogP5.29
TPSA114.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (CID 135971871) is 4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is CC(C)c1cc(-c2nnc(Nc3cccc(N)c3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of 4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is FCCBATACBZGWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-15(2)20-13-21(24(34)14-23(20)33)25-29-30-26(28-18-6-4-5-17(27)12-18)32(25)19-7-8-22-16(11-19)9-10-31(22)3/h4-15,33-34H,27H2,1-3H3,(H,28,30).
What are the key properties of 4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 454.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-aminoanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 135971871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).