1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C27H24ClF2N5O2 — CID 176730867

IUPAC1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCOc1ccc(N(Cc2c[nH]c3ccc(Cl)cc23)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C27H24ClF2N5O2/c1-37-22-6-4-21(5-7-22)34(13-18-12-32-26-9-2-19(28)10-23(18)26)14-27(36,15-35-17-31-16-33-35)24-8-3-20(29)11-25(24)30/h2-12,16-17,32,36H,13-15H2,1H3
InChIKeyPFAHUTRICXRCDR-UHFFFAOYSA-N
MW523.97 g/mol
LogP5.29
Rot. Bonds9

About 1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 176730867) has the molecular formula C27H24ClF2N5O2 and a molecular weight of 523.97 g/mol. Its IUPAC name is 1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID176730867
Molecular FormulaC27H24ClF2N5O2
Molecular Weight523.97 g/mol
Exact Mass523.16
IUPAC Name1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCOc1ccc(N(Cc2c[nH]c3ccc(Cl)cc23)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C27H24ClF2N5O2/c1-37-22-6-4-21(5-7-22)34(13-18-12-32-26-9-2-19(28)10-23(18)26)14-27(36,15-35-17-31-16-33-35)24-8-3-20(29)11-25(24)30/h2-12,16-17,32,36H,13-15H2,1H3
InChIKeyPFAHUTRICXRCDR-UHFFFAOYSA-N
XLogP5.29
TPSA79.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.97
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol 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 1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 176730867) is 1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is COc1ccc(N(Cc2c[nH]c3ccc(Cl)cc23)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is PFAHUTRICXRCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N5O2/c1-37-22-6-4-21(5-7-22)34(13-18-12-32-26-9-2-19(28)10-23(18)26)14-27(36,15-35-17-31-16-33-35)24-8-3-20(29)11-25(24)30/h2-12,16-17,32,36H,13-15H2,1H3.
What are the key properties of 1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 523.97 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[(5-chloro-1H-indol-3-yl)methyl]-4-methoxyanilino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 176730867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).