2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide

C25H21Cl2N3O3 — CID 42618096

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCc1ccc(Cl)nc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2N3O3/c1-15-20(12-24(31)29-14-16-3-10-23(27)28-13-16)21-11-19(33-2)8-9-22(21)30(15)25(32)17-4-6-18(26)7-5-17/h3-11,13H,12,14H2,1-2H3,(H,29,31)
InChIKeyKJZNPMPRQLFLJU-UHFFFAOYSA-N
MW482.37 g/mol
LogP5.21
Rot. Bonds6

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide (PubChem CID 42618096) has the molecular formula C25H21Cl2N3O3 and a molecular weight of 482.37 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide
PubChem CID42618096
Molecular FormulaC25H21Cl2N3O3
Molecular Weight482.37 g/mol
Exact Mass481.10
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCc1ccc(Cl)nc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2N3O3/c1-15-20(12-24(31)29-14-16-3-10-23(27)28-13-16)21-11-19(33-2)8-9-22(21)30(15)25(32)17-4-6-18(26)7-5-17/h3-11,13H,12,14H2,1-2H3,(H,29,31)
InChIKeyKJZNPMPRQLFLJU-UHFFFAOYSA-N
XLogP5.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide (CID 42618096) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCc1ccc(Cl)nc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide?
The InChIKey is KJZNPMPRQLFLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3/c1-15-20(12-24(31)29-14-16-3-10-23(27)28-13-16)21-11-19(33-2)8-9-22(21)30(15)25(32)17-4-6-18(26)7-5-17/h3-11,13H,12,14H2,1-2H3,(H,29,31).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide has a molecular weight of 482.37 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 42618096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).