3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide

C33H29ClN2O2 — CID 10369424

IUPAC3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C33H29ClN2O2/c1-23-16-18-31(30-21-28(34)17-19-32(30)38-22-25-10-5-3-6-11-25)36(23)29-15-9-14-27(20-29)33(37)35-24(2)26-12-7-4-8-13-26/h3-21,24H,22H2,1-2H3,(H,35,37)/t24-/m0/s1
InChIKeyFNDHUKYBAOARSS-DEOSSOPVSA-N
MW521.06 g/mol
LogP8.18
Rot. Bonds8

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

3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 10369424) has the molecular formula C33H29ClN2O2 and a molecular weight of 521.06 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID10369424
Molecular FormulaC33H29ClN2O2
Molecular Weight521.06 g/mol
Exact Mass520.19
IUPAC Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C33H29ClN2O2/c1-23-16-18-31(30-21-28(34)17-19-32(30)38-22-25-10-5-3-6-11-25)36(23)29-15-9-14-27(20-29)33(37)35-24(2)26-12-7-4-8-13-26/h3-21,24H,22H2,1-2H3,(H,35,37)/t24-/m0/s1
InChIKeyFNDHUKYBAOARSS-DEOSSOPVSA-N
XLogP8.18
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide (CID 10369424) is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide is Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)N[C@@H](C)c2ccccc2)c1.
What is the InChIKey of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is FNDHUKYBAOARSS-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H29ClN2O2/c1-23-16-18-31(30-21-28(34)17-19-32(30)38-22-25-10-5-3-6-11-25)36(23)29-15-9-14-27(20-29)33(37)35-24(2)26-12-7-4-8-13-26/h3-21,24H,22H2,1-2H3,(H,35,37)/t24-/m0/s1.
What are the key properties of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide?
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 521.06 g/mol, XLogP of 8.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 10369424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).