benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C29H33BN2O5 — CID 170813718

About benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813718) has the molecular formula C29H33BN2O5 and a molecular weight of 500.40 g/mol. Its IUPAC name is benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170813718
• Molecular Formula: C29H33BN2O5
• Molecular Weight: 500.40 g/mol
• Exact Mass: 500.25
• IUPAC Name: benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ccc3[nH]c4c(c3c2)CCCC4=O)CNC(=O)OCc2ccccc2)OC1(C)C
• InChI: InChI=1S/C29H33BN2O5/c1-28(2)29(3,4)37-30(36-28)21(17-31-27(34)35-18-19-9-6-5-7-10-19)15-20-13-14-24-23(16-20)22-11-8-12-25(33)26(22)32-24/h5-7,9-10,13-16,32H,8,11-12,17-18H2,1-4H3,(H,31,34)
• InChIKey: ZXKCCVPGPGJWER-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 89.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813718) is benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

What is the SMILES notation for benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc3[nH]c4c(c3c2)CCCC4=O)CNC(=O)OCc2ccccc2)OC1(C)C.

What is the InChIKey of benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is ZXKCCVPGPGJWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BN2O5/c1-28(2)29(3,4)37-30(36-28)21(17-31-27(34)35-18-19-9-6-5-7-10-19)15-20-13-14-24-23(16-20)22-11-8-12-25(33)26(22)32-24/h5-7,9-10,13-16,32H,8,11-12,17-18H2,1-4H3,(H,31,34).

What are the key properties of benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 500.40 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).