3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

C33H27ClN2O4 — CID 162370914

IUPAC3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)C(c3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)C2c2ccccc2)cc1
InChIInChI=1S/C33H27ClN2O4/c1-20-29(27-19-26(40-3)17-18-28(27)35(20)32(37)22-9-11-23(34)12-10-22)30-31(21-7-5-4-6-8-21)36(33(30)38)24-13-15-25(39-2)16-14-24/h4-19,30-31H,1-3H3
InChIKeyICGIPOCNOHRHPA-UHFFFAOYSA-N
MW551.04 g/mol
LogP7.18
Rot. Bonds6

About 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (PubChem CID 162370914) has the molecular formula C33H27ClN2O4 and a molecular weight of 551.04 g/mol. Its IUPAC name is 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
PubChem CID162370914
Molecular FormulaC33H27ClN2O4
Molecular Weight551.04 g/mol
Exact Mass550.17
IUPAC Name3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)C(c3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)C2c2ccccc2)cc1
InChIInChI=1S/C33H27ClN2O4/c1-20-29(27-19-26(40-3)17-18-28(27)35(20)32(37)22-9-11-23(34)12-10-22)30-31(21-7-5-4-6-8-21)36(33(30)38)24-13-15-25(39-2)16-14-24/h4-19,30-31H,1-3H3
InChIKeyICGIPOCNOHRHPA-UHFFFAOYSA-N
XLogP7.18
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (CID 162370914) is 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.
What is the SMILES notation for 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The canonical SMILES for 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is COc1ccc(N2C(=O)C(c3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)C2c2ccccc2)cc1.
What is the InChIKey of 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The InChIKey is ICGIPOCNOHRHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O4/c1-20-29(27-19-26(40-3)17-18-28(27)35(20)32(37)22-9-11-23(34)12-10-22)30-31(21-7-5-4-6-8-21)36(33(30)38)24-13-15-25(39-2)16-14-24/h4-19,30-31H,1-3H3.
What are the key properties of 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one has a molecular weight of 551.04 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is sourced from PubChem (CID 162370914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).