[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone

C29H21Cl2N3O — CID 141274521

IUPAC[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(-n3cccc3-c3cccc(Cl)c3)cc2)nc1
InChIInChI=1S/C29H21Cl2N3O/c1-33(24-13-9-22(30)10-14-24)26-15-16-27(32-19-26)29(35)20-7-11-25(12-8-20)34-17-3-6-28(34)21-4-2-5-23(31)18-21/h2-19H,1H3
InChIKeyQNXNXOFCEKLISR-UHFFFAOYSA-N
MW498.41 g/mol
LogP7.84
Rot. Bonds6

About [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone

[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone (PubChem CID 141274521) has the molecular formula C29H21Cl2N3O and a molecular weight of 498.41 g/mol. Its IUPAC name is [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone
PubChem CID141274521
Molecular FormulaC29H21Cl2N3O
Molecular Weight498.41 g/mol
Exact Mass497.11
IUPAC Name[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(-n3cccc3-c3cccc(Cl)c3)cc2)nc1
InChIInChI=1S/C29H21Cl2N3O/c1-33(24-13-9-22(30)10-14-24)26-15-16-27(32-19-26)29(35)20-7-11-25(12-8-20)34-17-3-6-28(34)21-4-2-5-23(31)18-21/h2-19H,1H3
InChIKeyQNXNXOFCEKLISR-UHFFFAOYSA-N
XLogP7.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone?
The IUPAC name of [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone (CID 141274521) is [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone.
What is the SMILES notation for [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone?
The canonical SMILES for [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(-n3cccc3-c3cccc(Cl)c3)cc2)nc1.
What is the InChIKey of [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone?
The InChIKey is QNXNXOFCEKLISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O/c1-33(24-13-9-22(30)10-14-24)26-15-16-27(32-19-26)29(35)20-7-11-25(12-8-20)34-17-3-6-28(34)21-4-2-5-23(31)18-21/h2-19H,1H3.
What are the key properties of [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone?
[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone has a molecular weight of 498.41 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone is sourced from PubChem (CID 141274521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).