9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid

C21H15BrN2O3 — CID 90375704

IUPAC9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid
SMILESNC(=O)c1cc(Br)cc2c1c1cc(C(=O)O)ccc1n2Cc1ccccc1
InChIInChI=1S/C21H15BrN2O3/c22-14-9-16(20(23)25)19-15-8-13(21(26)27)6-7-17(15)24(18(19)10-14)11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,23,25)(H,26,27)
InChIKeyVKNXXXMJOZKRKY-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.40
Rot. Bonds4

About 9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid

9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid (PubChem CID 90375704) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid
PubChem CID90375704
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid
SMILESNC(=O)c1cc(Br)cc2c1c1cc(C(=O)O)ccc1n2Cc1ccccc1
InChIInChI=1S/C21H15BrN2O3/c22-14-9-16(20(23)25)19-15-8-13(21(26)27)6-7-17(15)24(18(19)10-14)11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,23,25)(H,26,27)
InChIKeyVKNXXXMJOZKRKY-UHFFFAOYSA-N
XLogP4.40
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid?
The IUPAC name of 9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid (CID 90375704) is 9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid.
What is the SMILES notation for 9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid?
The canonical SMILES for 9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid is NC(=O)c1cc(Br)cc2c1c1cc(C(=O)O)ccc1n2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid?
The InChIKey is VKNXXXMJOZKRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c22-14-9-16(20(23)25)19-15-8-13(21(26)27)6-7-17(15)24(18(19)10-14)11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,23,25)(H,26,27).
What are the key properties of 9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid?
9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid has a molecular weight of 423.27 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-bromo-5-carbamoylcarbazole-3-carboxylic acid is sourced from PubChem (CID 90375704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).