3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide

C29H21BrN2O2 — CID 70687021

IUPAC3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide
SMILESCn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)ccc21
InChIInChI=1S/C29H21BrN2O2/c1-32-26-11-3-2-10-24(26)25-16-19(12-14-27(25)32)13-15-28(33)20-6-5-9-23(18-20)31-29(34)21-7-4-8-22(30)17-21/h2-18H,1H3,(H,31,34)/b15-13+
InChIKeyXVCNLSABISKSRU-FYWRMAATSA-N
MW509.40 g/mol
LogP7.24
Rot. Bonds5

About 3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide

3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide (PubChem CID 70687021) has the molecular formula C29H21BrN2O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide
PubChem CID70687021
Molecular FormulaC29H21BrN2O2
Molecular Weight509.40 g/mol
Exact Mass508.08
IUPAC Name3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide
SMILESCn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)ccc21
InChIInChI=1S/C29H21BrN2O2/c1-32-26-11-3-2-10-24(26)25-16-19(12-14-27(25)32)13-15-28(33)20-6-5-9-23(18-20)31-29(34)21-7-4-8-22(30)17-21/h2-18H,1H3,(H,31,34)/b15-13+
InChIKeyXVCNLSABISKSRU-FYWRMAATSA-N
XLogP7.24
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide (CID 70687021) is 3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide is Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)ccc21.
What is the InChIKey of 3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide?
The InChIKey is XVCNLSABISKSRU-FYWRMAATSA-N. The full InChI is InChI=1S/C29H21BrN2O2/c1-32-26-11-3-2-10-24(26)25-16-19(12-14-27(25)32)13-15-28(33)20-6-5-9-23(18-20)31-29(34)21-7-4-8-22(30)17-21/h2-18H,1H3,(H,31,34)/b15-13+.
What are the key properties of 3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide?
3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide has a molecular weight of 509.40 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide is sourced from PubChem (CID 70687021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).