methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate

C28H20BrNO4 — CID 156677797

IUPACmethyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate
SMILESCOC(=O)c1ccc(Br)cc1-c1cc2c(cc1C(=O)OC)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C28H20BrNO4/c1-33-27(31)20-13-12-17(29)14-21(20)22-16-26-23(15-24(22)28(32)34-2)19-10-6-7-11-25(19)30(26)18-8-4-3-5-9-18/h3-16H,1-2H3
InChIKeyVWECRBNRBYTZPP-UHFFFAOYSA-N
MW514.38 g/mol
LogP6.79
Rot. Bonds4

About methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate

methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate (PubChem CID 156677797) has the molecular formula C28H20BrNO4 and a molecular weight of 514.38 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate
PubChem CID156677797
Molecular FormulaC28H20BrNO4
Molecular Weight514.38 g/mol
Exact Mass513.06
IUPAC Namemethyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate
SMILESCOC(=O)c1ccc(Br)cc1-c1cc2c(cc1C(=O)OC)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C28H20BrNO4/c1-33-27(31)20-13-12-17(29)14-21(20)22-16-26-23(15-24(22)28(32)34-2)19-10-6-7-11-25(19)30(26)18-8-4-3-5-9-18/h3-16H,1-2H3
InChIKeyVWECRBNRBYTZPP-UHFFFAOYSA-N
XLogP6.79
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.38
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate
CID 11618315
Methyl 1-methyl-2,3-diphenylindole-5-carboxylate
CID 16059985
Methyl 1-methyl-2-phenyl-3-(2-phenylethynyl)indole-5-carboxylate
CID 16059984
Methyl 14-bromo-8-methyl-7-oxa-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),8,11(16),12,14-heptaene-3-carboxylate
CID 168280216
Methyl 11-methylbenzo[a]carbazole-5-carboxylate
CID 10493655
9H-Carbazole-2,3-dicarboxylic acid, 9-methyl-, dimethyl ester
CID 11055580
dimethyl 6,7-bis[(E)-3-methoxy-3-oxoprop-1-enyl]-9-methylcarbazole-2,3-dicarboxylate
CID 101809198
Diethyl 9-methylcarbazole-2,3-dicarboxylate
CID 101809200
Ethyl 3-methylpyrrolo[1,2-f]phenanthridine-7-carboxylate
CID 102385252
Ethyl 18-bromo-3-methyl-2-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-16-carboxylate
CID 102401747
Ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate
CID 134946829
9H-Carbazole-3-carboxylic acid, 9-methyl-, methyl ester
CID 10037251

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate?
The IUPAC name of methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate (CID 156677797) is methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate.
What is the SMILES notation for methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate?
The canonical SMILES for methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate is COC(=O)c1ccc(Br)cc1-c1cc2c(cc1C(=O)OC)c1ccccc1n2-c1ccccc1.
What is the InChIKey of methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate?
The InChIKey is VWECRBNRBYTZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrNO4/c1-33-27(31)20-13-12-17(29)14-21(20)22-16-26-23(15-24(22)28(32)34-2)19-10-6-7-11-25(19)30(26)18-8-4-3-5-9-18/h3-16H,1-2H3.
What are the key properties of methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate?
methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate has a molecular weight of 514.38 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-methoxycarbonylphenyl)-9-phenylcarbazole-3-carboxylate is sourced from PubChem (CID 156677797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).