bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate

C42H35BrN2O4 — CID 159527065

IUPACbromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate
SMILESBrc1ccccc1.CCOC(=O)c1ccc2[nH]c3ccccc3c2c1.CCOC(=O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C21H17NO2.C15H13NO2.C6H5Br/c1-2-24-21(23)15-12-13-20-18(14-15)17-10-6-7-11-19(17)22(20)16-8-4-3-5-9-16;1-2-18-15(17)10-7-8-14-12(9-10)11-5-3-4-6-13(11)16-14;7-6-4-2-1-3-5-6/h3-14H,2H2,1H3;3-9,16H,2H2,1H3;1-5H
InChIKeyMCNDBNLHGFFYHP-UHFFFAOYSA-N
MW711.66 g/mol
LogP10.91
Rot. Bonds5

About bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate

bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate (PubChem CID 159527065) has the molecular formula C42H35BrN2O4 and a molecular weight of 711.66 g/mol. Its IUPAC name is bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate.

Molecular Properties

Compound Namebromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate
PubChem CID159527065
Molecular FormulaC42H35BrN2O4
Molecular Weight711.66 g/mol
Exact Mass710.18
IUPAC Namebromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate
SMILESBrc1ccccc1.CCOC(=O)c1ccc2[nH]c3ccccc3c2c1.CCOC(=O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C21H17NO2.C15H13NO2.C6H5Br/c1-2-24-21(23)15-12-13-20-18(14-15)17-10-6-7-11-19(17)22(20)16-8-4-3-5-9-16;1-2-18-15(17)10-7-8-14-12(9-10)11-5-3-4-6-13(11)16-14;7-6-4-2-1-3-5-6/h3-14H,2H2,1H3;3-9,16H,2H2,1H3;1-5H
InChIKeyMCNDBNLHGFFYHP-UHFFFAOYSA-N
XLogP10.91
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.66
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl Carbazole-3-Carboxylate
CID 504069
6,7,8,9-Tetrahydro-5H-carbazole-3-carboxylic acid ethyl ester
CID 827439
diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate
CID 4314979
ethyl 9H-carbazole-3-carboxylate
CID 1935506
Diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
CID 16749417
Methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate
CID 11618315
tert-butyl 6,6''-(ethyne-1,2-diyl)bis(9H-carbazole-3-carboxylate)
CID 52944071
ethyl 3-[(5-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-5-carboxylate
CID 16749195
ethyl 5-[(2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate
CID 389555
methyl 8-methyl-9H-carbazole-3-carboxylate
CID 44191656
methyl 6-methyl-9H-carbazole-3-carboxylate
CID 49799314
benzyl 9H-carbazole-3-carboxylate
CID 49799644

Frequently Asked Questions

What is the IUPAC name of bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate?
The IUPAC name of bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate (CID 159527065) is bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate.
What is the SMILES notation for bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate?
The canonical SMILES for bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate is Brc1ccccc1.CCOC(=O)c1ccc2[nH]c3ccccc3c2c1.CCOC(=O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate?
The InChIKey is MCNDBNLHGFFYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2.C15H13NO2.C6H5Br/c1-2-24-21(23)15-12-13-20-18(14-15)17-10-6-7-11-19(17)22(20)16-8-4-3-5-9-16;1-2-18-15(17)10-7-8-14-12(9-10)11-5-3-4-6-13(11)16-14;7-6-4-2-1-3-5-6/h3-14H,2H2,1H3;3-9,16H,2H2,1H3;1-5H.
What are the key properties of bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate?
bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate has a molecular weight of 711.66 g/mol, XLogP of 10.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;ethyl 9H-carbazole-3-carboxylate;ethyl 9-phenylcarbazole-3-carboxylate is sourced from PubChem (CID 159527065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).