5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate

C45H34Cl2N2O4 — CID 158683680

About 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate

5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate (PubChem CID 158683680) has the molecular formula C45H34Cl2N2O4 and a molecular weight of 737.68 g/mol. Its IUPAC name is 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate.

Molecular Properties

• Compound Name: 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
• PubChem CID: 158683680
• Molecular Formula: C45H34Cl2N2O4
• Molecular Weight: 737.68 g/mol
• Exact Mass: 736.19
• IUPAC Name: 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
• SMILES: COC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2)c1
• InChI: InChI=1S/C23H18ClNO2.C22H16ClNO2/c1-27-23(26)21-15-19(24)9-8-17(21)13-16-7-10-22-18(14-16)11-12-25(22)20-5-3-2-4-6-20;23-18-8-7-16(20(14-18)22(25)26)12-15-6-9-21-17(13-15)10-11-24(21)19-4-2-1-3-5-19/h2-12,14-15H,13H2,1H3;1-11,13-14H,12H2,(H,25,26)
• InChIKey: IFLOSEXHBNSTLO-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 73.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.68
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate?

The IUPAC name of 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate (CID 158683680) is 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate.

What is the SMILES notation for 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate?

The canonical SMILES for 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate is COC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2)c1.

What is the InChIKey of 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate?

The InChIKey is IFLOSEXHBNSTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO2.C22H16ClNO2/c1-27-23(26)21-15-19(24)9-8-17(21)13-16-7-10-22-18(14-16)11-12-25(22)20-5-3-2-4-6-20;23-18-8-7-16(20(14-18)22(25)26)12-15-6-9-21-17(13-15)10-11-24(21)19-4-2-1-3-5-19/h2-12,14-15H,13H2,1H3;1-11,13-14H,12H2,(H,25,26).

What are the key properties of 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate?

5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate has a molecular weight of 737.68 g/mol, XLogP of 11.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate is sourced from PubChem (CID 158683680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).