1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C35H31ClN2O6 — CID 140580334

About 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 140580334) has the molecular formula C35H31ClN2O6 and a molecular weight of 611.09 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• PubChem CID: 140580334
• Molecular Formula: C35H31ClN2O6
• Molecular Weight: 611.09 g/mol
• Exact Mass: 610.19
• IUPAC Name: 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• SMILES: COc1ccc2c(c1)c(CC(=O)OC(C)c1ccc(N3C(O)c4ccccc4C3O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C35H31ClN2O6/c1-20-29(30-18-26(43-3)16-17-31(30)37(20)33(40)23-8-12-24(36)13-9-23)19-32(39)44-21(2)22-10-14-25(15-11-22)38-34(41)27-6-4-5-7-28(27)35(38)42/h4-18,21,34-35,41-42H,19H2,1-3H3
• InChIKey: YIHMFOLLDRDYGS-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 101.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.09
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The IUPAC name of 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 140580334) is 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

What is the SMILES notation for 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The canonical SMILES for 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OC(C)c1ccc(N3C(O)c4ccccc4C3O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The InChIKey is YIHMFOLLDRDYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O6/c1-20-29(30-18-26(43-3)16-17-31(30)37(20)33(40)23-8-12-24(36)13-9-23)19-32(39)44-21(2)22-10-14-25(15-11-22)38-34(41)27-6-4-5-7-28(27)35(38)42/h4-18,21,34-35,41-42H,19H2,1-3H3.

What are the key properties of 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 611.09 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 140580334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).