4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one

C31H25ClN2O3 — CID 162370896

IUPAC4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one
SMILESCOc1ccc2c(c1)c(C(c1cccc3ccccc13)C1CC(=O)N1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H25ClN2O3/c1-18-29(30(26-17-28(35)33-26)24-9-5-7-19-6-3-4-8-23(19)24)25-16-22(37-2)14-15-27(25)34(18)31(36)20-10-12-21(32)13-11-20/h3-16,26,30H,17H2,1-2H3,(H,33,35)
InChIKeySHLBXIAETOUAJD-UHFFFAOYSA-N
MW509.01 g/mol
LogP6.47
Rot. Bonds5

About 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one

4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one (PubChem CID 162370896) has the molecular formula C31H25ClN2O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one.

Molecular Properties

Compound Name4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one
PubChem CID162370896
Molecular FormulaC31H25ClN2O3
Molecular Weight509.01 g/mol
Exact Mass508.16
IUPAC Name4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one
SMILESCOc1ccc2c(c1)c(C(c1cccc3ccccc13)C1CC(=O)N1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H25ClN2O3/c1-18-29(30(26-17-28(35)33-26)24-9-5-7-19-6-3-4-8-23(19)24)25-16-22(37-2)14-15-27(25)34(18)31(36)20-10-12-21(32)13-11-20/h3-16,26,30H,17H2,1-2H3,(H,33,35)
InChIKeySHLBXIAETOUAJD-UHFFFAOYSA-N
XLogP6.47
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one?
The IUPAC name of 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one (CID 162370896) is 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one.
What is the SMILES notation for 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one?
The canonical SMILES for 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one is COc1ccc2c(c1)c(C(c1cccc3ccccc13)C1CC(=O)N1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one?
The InChIKey is SHLBXIAETOUAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O3/c1-18-29(30(26-17-28(35)33-26)24-9-5-7-19-6-3-4-8-23(19)24)25-16-22(37-2)14-15-27(25)34(18)31(36)20-10-12-21(32)13-11-20/h3-16,26,30H,17H2,1-2H3,(H,33,35).
What are the key properties of 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one?
4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one has a molecular weight of 509.01 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-naphthalen-1-ylmethyl]azetidin-2-one is sourced from PubChem (CID 162370896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).