methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate

C21H18BrNO3 — CID 22740051

IUPACmethyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c1c(n2Cc2ccccc2Br)CCCC1=O
InChIInChI=1S/C21H18BrNO3/c1-26-21(25)14-7-4-9-16-19(14)20-17(10-5-11-18(20)24)23(16)12-13-6-2-3-8-15(13)22/h2-4,6-9H,5,10-12H2,1H3
InChIKeyNKJQKDCXUPVHAR-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.76
Rot. Bonds3

About methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate

methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate (PubChem CID 22740051) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate
PubChem CID22740051
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Namemethyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c1c(n2Cc2ccccc2Br)CCCC1=O
InChIInChI=1S/C21H18BrNO3/c1-26-21(25)14-7-4-9-16-19(14)20-17(10-5-11-18(20)24)23(16)12-13-6-2-3-8-15(13)22/h2-4,6-9H,5,10-12H2,1H3
InChIKeyNKJQKDCXUPVHAR-UHFFFAOYSA-N
XLogP4.76
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 9-(cyclopentylmethyl)-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22738604
methyl 7-(4-chlorophenyl)-9-[(2-chlorophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22741387
methyl 7-ethyl-5-oxo-9-[(2-phenoxyphenyl)methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22738500
methyl 5-ethyl-1-oxo-3,4-dihydro-2H-pyrido[4,3-b]indole-9-carboxylate
CID 59086102
methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22740022
methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate
CID 142637479
ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 145302341
methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
CID 129080218
methyl 2-[(4-bromoindol-1-yl)methyl]benzoate
CID 82959434
methyl 5-hydroxy-9-[(2-phenylphenyl)methyl]carbazole-4-carboxylate
CID 22738163
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 2-[(2-oxo-3H-benzimidazol-1-yl)methyl]benzoate
CID 151899237

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate?
The IUPAC name of methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate (CID 22740051) is methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate.
What is the SMILES notation for methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate?
The canonical SMILES for methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate is COC(=O)c1cccc2c1c1c(n2Cc2ccccc2Br)CCCC1=O.
What is the InChIKey of methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate?
The InChIKey is NKJQKDCXUPVHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-26-21(25)14-7-4-9-16-19(14)20-17(10-5-11-18(20)24)23(16)12-13-6-2-3-8-15(13)22/h2-4,6-9H,5,10-12H2,1H3.
What are the key properties of methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate?
methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate has a molecular weight of 412.28 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate is sourced from PubChem (CID 22740051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).