N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide

C28H22FN3O2 — CID 175830700

IUPACN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide
SMILESCc1cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccccn2)c1
InChIInChI=1S/C28H22FN3O2/c1-17-12-19(23-7-4-5-11-30-23)14-20(13-17)28(34)32-27(22-16-21(29)9-10-26(22)33)25-15-18-6-2-3-8-24(18)31-25/h2-16,27,31,33H,1H3,(H,32,34)
InChIKeyGFUWWIIKCZRVLW-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.90
Rot. Bonds5

About N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide

N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide (PubChem CID 175830700) has the molecular formula C28H22FN3O2 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide
PubChem CID175830700
Molecular FormulaC28H22FN3O2
Molecular Weight451.50 g/mol
Exact Mass451.17
IUPAC NameN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide
SMILESCc1cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccccn2)c1
InChIInChI=1S/C28H22FN3O2/c1-17-12-19(23-7-4-5-11-30-23)14-20(13-17)28(34)32-27(22-16-21(29)9-10-26(22)33)25-15-18-6-2-3-8-24(18)31-25/h2-16,27,31,33H,1H3,(H,32,34)
InChIKeyGFUWWIIKCZRVLW-UHFFFAOYSA-N
XLogP5.90
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide?
The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide (CID 175830700) is N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide is Cc1cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccccn2)c1.
What is the InChIKey of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide?
The InChIKey is GFUWWIIKCZRVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2/c1-17-12-19(23-7-4-5-11-30-23)14-20(13-17)28(34)32-27(22-16-21(29)9-10-26(22)33)25-15-18-6-2-3-8-24(18)31-25/h2-16,27,31,33H,1H3,(H,32,34).
What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide?
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide has a molecular weight of 451.50 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide is sourced from PubChem (CID 175830700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).