1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone

C49H36Cl2N4O6 — CID 69022169

About 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone

1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone (PubChem CID 69022169) has the molecular formula C49H36Cl2N4O6 and a molecular weight of 847.76 g/mol. Its IUPAC name is 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone
• PubChem CID: 69022169
• Molecular Formula: C49H36Cl2N4O6
• Molecular Weight: 847.76 g/mol
• Exact Mass: 846.20
• IUPAC Name: 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone
• SMILES: COc1ccc2c(c1)c(C(=O)c1nc3ccccc3o1)c(C)n2Cc1ccc(Cl)cc1.COc1ccc2c(c1)c(C(=O)c1nc3ccccc3o1)cn2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H19ClN2O3.C24H17ClN2O3/c1-15-23(24(29)25-27-20-5-3-4-6-22(20)31-25)19-13-18(30-2)11-12-21(19)28(15)14-16-7-9-17(26)10-8-16;1-29-17-10-11-21-18(12-17)19(14-27(21)13-15-6-8-16(25)9-7-15)23(28)24-26-20-4-2-3-5-22(20)30-24/h3-13H,14H2,1-2H3;2-12,14H,13H2,1H3
• InChIKey: CINOXJBWFZNWHY-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 114.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.76
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone?

The IUPAC name of 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone (CID 69022169) is 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone.

What is the SMILES notation for 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone?

The canonical SMILES for 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone is COc1ccc2c(c1)c(C(=O)c1nc3ccccc3o1)c(C)n2Cc1ccc(Cl)cc1.COc1ccc2c(c1)c(C(=O)c1nc3ccccc3o1)cn2Cc1ccc(Cl)cc1.

What is the InChIKey of 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone?

The InChIKey is CINOXJBWFZNWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O3.C24H17ClN2O3/c1-15-23(24(29)25-27-20-5-3-4-6-22(20)31-25)19-13-18(30-2)11-12-21(19)28(15)14-16-7-9-17(26)10-8-16;1-29-17-10-11-21-18(12-17)19(14-27(21)13-15-6-8-16(25)9-7-15)23(28)24-26-20-4-2-3-5-22(20)30-24/h3-13H,14H2,1-2H3;2-12,14H,13H2,1H3.

What are the key properties of 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone?

1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone has a molecular weight of 847.76 g/mol, XLogP of 11.76, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methanone;1,3-benzoxazol-2-yl-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]methanone is sourced from PubChem (CID 69022169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).