5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid

C33H33BN2O6 — CID 170811927

About 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid

5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 170811927) has the molecular formula C33H33BN2O6 and a molecular weight of 564.45 g/mol. Its IUPAC name is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
• PubChem CID: 170811927
• Molecular Formula: C33H33BN2O6
• Molecular Weight: 564.45 g/mol
• Exact Mass: 564.24
• IUPAC Name: 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
• SMILES: CC1(C)OB(C(=Cc2ccc3[nH]c(C(=O)O)cc3c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C33H33BN2O6/c1-32(2)33(3,4)42-34(41-32)22(16-20-13-14-28-21(15-20)17-29(36-28)30(37)38)18-35-31(39)40-19-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-17,27,36H,18-19H2,1-4H3,(H,35,39)(H,37,38)
• InChIKey: OJMMMEWUNINKNR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 109.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.45
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid (CID 170811927) is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid is CC1(C)OB(C(=Cc2ccc3[nH]c(C(=O)O)cc3c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid?

The InChIKey is OJMMMEWUNINKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BN2O6/c1-32(2)33(3,4)42-34(41-32)22(16-20-13-14-28-21(15-20)17-29(36-28)30(37)38)18-35-31(39)40-19-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-17,27,36H,18-19H2,1-4H3,(H,35,39)(H,37,38).

What are the key properties of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid?

5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 564.45 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 170811927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).