5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one

C27H22ClN3O3 — CID 18995214

IUPAC5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc2c(c1)c(Cc1cc(=O)n(-c3ccccc3)[nH]1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClN3O3/c1-17-23(14-20-15-26(32)31(29-20)21-6-4-3-5-7-21)24-16-22(34-2)12-13-25(24)30(17)27(33)18-8-10-19(28)11-9-18/h3-13,15-16,29H,14H2,1-2H3
InChIKeySUJWRZYZVMHCEF-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.37
Rot. Bonds5

About 5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one

5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 18995214) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is 5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID18995214
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC Name5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc2c(c1)c(Cc1cc(=O)n(-c3ccccc3)[nH]1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClN3O3/c1-17-23(14-20-15-26(32)31(29-20)21-6-4-3-5-7-21)24-16-22(34-2)12-13-25(24)30(17)27(33)18-8-10-19(28)11-9-18/h3-13,15-16,29H,14H2,1-2H3
InChIKeySUJWRZYZVMHCEF-UHFFFAOYSA-N
XLogP5.37
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one (CID 18995214) is 5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one is COc1ccc2c(c1)c(Cc1cc(=O)n(-c3ccccc3)[nH]1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is SUJWRZYZVMHCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-17-23(14-20-15-26(32)31(29-20)21-6-4-3-5-7-21)24-16-22(34-2)12-13-25(24)30(17)27(33)18-8-10-19(28)11-9-18/h3-13,15-16,29H,14H2,1-2H3.
What are the key properties of 5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one?
5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 471.94 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 18995214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).