2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide

C48H40Cl2N6O5 — CID 159204960

IUPAC2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
SMILESCCOc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncc1)c(C)n2Cc1ccc(Cl)cc1.Cc1c(C(=O)C(=O)Nc2ccncc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O3.C23H18ClN3O2/c1-3-32-20-8-9-22-21(14-20)23(24(30)25(31)28-19-10-12-27-13-11-19)16(2)29(22)15-17-4-6-18(26)7-5-17;1-15-21(22(28)23(29)26-18-10-12-25-13-11-18)19-4-2-3-5-20(19)27(15)14-16-6-8-17(24)9-7-16/h4-14H,3,15H2,1-2H3,(H,27,28,31);2-13H,14H2,1H3,(H,25,26,29)
InChIKeyKPTNNUQKLGAPQH-UHFFFAOYSA-N
MW851.79 g/mol
LogP10.13
Rot. Bonds12

About 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide

2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide (PubChem CID 159204960) has the molecular formula C48H40Cl2N6O5 and a molecular weight of 851.79 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
PubChem CID159204960
Molecular FormulaC48H40Cl2N6O5
Molecular Weight851.79 g/mol
Exact Mass850.24
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
SMILESCCOc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncc1)c(C)n2Cc1ccc(Cl)cc1.Cc1c(C(=O)C(=O)Nc2ccncc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O3.C23H18ClN3O2/c1-3-32-20-8-9-22-21(14-20)23(24(30)25(31)28-19-10-12-27-13-11-19)16(2)29(22)15-17-4-6-18(26)7-5-17;1-15-21(22(28)23(29)26-18-10-12-25-13-11-18)19-4-2-3-5-20(19)27(15)14-16-6-8-17(24)9-7-16/h4-14H,3,15H2,1-2H3,(H,27,28,31);2-13H,14H2,1H3,(H,25,26,29)
InChIKeyKPTNNUQKLGAPQH-UHFFFAOYSA-N
XLogP10.13
TPSA137.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.79
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide (CID 159204960) is 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide is CCOc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncc1)c(C)n2Cc1ccc(Cl)cc1.Cc1c(C(=O)C(=O)Nc2ccncc2)c2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
The InChIKey is KPTNNUQKLGAPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3.C23H18ClN3O2/c1-3-32-20-8-9-22-21(14-20)23(24(30)25(31)28-19-10-12-27-13-11-19)16(2)29(22)15-17-4-6-18(26)7-5-17;1-15-21(22(28)23(29)26-18-10-12-25-13-11-18)19-4-2-3-5-20(19)27(15)14-16-6-8-17(24)9-7-16/h4-14H,3,15H2,1-2H3,(H,27,28,31);2-13H,14H2,1H3,(H,25,26,29).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide has a molecular weight of 851.79 g/mol, XLogP of 10.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide is sourced from PubChem (CID 159204960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).