5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid

C30H33BN2O5 — CID 154501999

About 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid

5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid (PubChem CID 154501999) has the molecular formula C30H33BN2O5 and a molecular weight of 512.42 g/mol. Its IUPAC name is 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid
• PubChem CID: 154501999
• Molecular Formula: C30H33BN2O5
• Molecular Weight: 512.42 g/mol
• Exact Mass: 512.25
• IUPAC Name: 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid
• SMILES: CC1(C)OB(c2cnc3c4ccc(C(=O)O)cc4n(C(c4ccccc4)C4CCOCC4)c3c2)OC1(C)C
• InChI: InChI=1S/C30H33BN2O5/c1-29(2)30(3,4)38-31(37-29)22-17-25-26(32-18-22)23-11-10-21(28(34)35)16-24(23)33(25)27(19-8-6-5-7-9-19)20-12-14-36-15-13-20/h5-11,16-18,20,27H,12-15H2,1-4H3,(H,34,35)
• InChIKey: ZQZGMJXMWORZSL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid?

The IUPAC name of 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid (CID 154501999) is 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid.

What is the SMILES notation for 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid?

The canonical SMILES for 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid is CC1(C)OB(c2cnc3c4ccc(C(=O)O)cc4n(C(c4ccccc4)C4CCOCC4)c3c2)OC1(C)C.

What is the InChIKey of 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid?

The InChIKey is ZQZGMJXMWORZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BN2O5/c1-29(2)30(3,4)38-31(37-29)22-17-25-26(32-18-22)23-11-10-21(28(34)35)16-24(23)33(25)27(19-8-6-5-7-9-19)20-12-14-36-15-13-20/h5-11,16-18,20,27H,12-15H2,1-4H3,(H,34,35).

What are the key properties of 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid?

5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid has a molecular weight of 512.42 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid is sourced from PubChem (CID 154501999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).