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

C51H44N2O4 — CID 161345289

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

5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate (PubChem CID 161345289) has the molecular formula C51H44N2O4 and a molecular weight of 748.92 g/mol. Its IUPAC name is 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate
• PubChem CID: 161345289
• Molecular Formula: C51H44N2O4
• Molecular Weight: 748.92 g/mol
• Exact Mass: 748.33
• IUPAC Name: 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate
• SMILES: COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2ccccc2)c1.O=C(O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2ccccc2)c1
• InChI: InChI=1S/C26H23NO2.C25H21NO2/c1-29-26(28)24-17-20(19-8-9-19)10-11-21(24)15-18-7-12-25-22(16-18)13-14-27(25)23-5-3-2-4-6-23;27-25(28)23-16-19(18-7-8-18)9-10-20(23)14-17-6-11-24-21(15-17)12-13-26(24)22-4-2-1-3-5-22/h2-7,10-14,16-17,19H,8-9,15H2,1H3;1-6,9-13,15-16,18H,7-8,14H2,(H,27,28)
• InChIKey: VNFBJLOZDVIBTO-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 73.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.92
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate (CID 161345289) is 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate.

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

The canonical SMILES for 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate is COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2ccccc2)c1.O=C(O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2ccccc2)c1.

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

The InChIKey is VNFBJLOZDVIBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2.C25H21NO2/c1-29-26(28)24-17-20(19-8-9-19)10-11-21(24)15-18-7-12-25-22(16-18)13-14-27(25)23-5-3-2-4-6-23;27-25(28)23-16-19(18-7-8-18)9-10-20(23)14-17-6-11-24-21(15-17)12-13-26(24)22-4-2-1-3-5-22/h2-7,10-14,16-17,19H,8-9,15H2,1H3;1-6,9-13,15-16,18H,7-8,14H2,(H,27,28).

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

5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate has a molecular weight of 748.92 g/mol, XLogP of 11.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate is sourced from PubChem (CID 161345289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).