3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide

C31H26ClN3O2 — CID 10051975

IUPAC3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C31H26ClN3O2/c1-22-13-15-29(28-19-25(32)14-16-30(28)37-21-23-8-3-2-4-9-23)35(22)27-12-7-10-24(18-27)31(36)34-20-26-11-5-6-17-33-26/h2-19H,20-21H2,1H3,(H,34,36)
InChIKeyDXWANXBSPGSRLA-UHFFFAOYSA-N
MW508.02 g/mol
LogP7.01
Rot. Bonds8

About 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide

3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 10051975) has the molecular formula C31H26ClN3O2 and a molecular weight of 508.02 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID10051975
Molecular FormulaC31H26ClN3O2
Molecular Weight508.02 g/mol
Exact Mass507.17
IUPAC Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C31H26ClN3O2/c1-22-13-15-29(28-19-25(32)14-16-30(28)37-21-23-8-3-2-4-9-23)35(22)27-12-7-10-24(18-27)31(36)34-20-26-11-5-6-17-33-26/h2-19H,20-21H2,1H3,(H,34,36)
InChIKeyDXWANXBSPGSRLA-UHFFFAOYSA-N
XLogP7.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide (CID 10051975) is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)NCc2ccccn2)c1.
What is the InChIKey of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is DXWANXBSPGSRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O2/c1-22-13-15-29(28-19-25(32)14-16-30(28)37-21-23-8-3-2-4-9-23)35(22)27-12-7-10-24(18-27)31(36)34-20-26-11-5-6-17-33-26/h2-19H,20-21H2,1H3,(H,34,36).
What are the key properties of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 508.02 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 10051975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).