ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate

C26H23BrN4O3 — CID 66997378

IUPACethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)c2cc(-c4ccc(Br)cc4)c(=O)n(C)c2n3C)nn1C
InChIInChI=1S/C26H23BrN4O3/c1-5-34-26(33)23-14-21(28-31(23)4)16-8-11-22-19(12-16)20-13-18(15-6-9-17(27)10-7-15)25(32)30(3)24(20)29(22)2/h6-14H,5H2,1-4H3
InChIKeyOCCDCLJOKQXSJG-UHFFFAOYSA-N
MW519.40 g/mol
LogP5.04
Rot. Bonds4

About ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate

ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate (PubChem CID 66997378) has the molecular formula C26H23BrN4O3 and a molecular weight of 519.40 g/mol. Its IUPAC name is ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate
PubChem CID66997378
Molecular FormulaC26H23BrN4O3
Molecular Weight519.40 g/mol
Exact Mass518.10
IUPAC Nameethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)c2cc(-c4ccc(Br)cc4)c(=O)n(C)c2n3C)nn1C
InChIInChI=1S/C26H23BrN4O3/c1-5-34-26(33)23-14-21(28-31(23)4)16-8-11-22-19(12-16)20-13-18(15-6-9-17(27)10-7-15)25(32)30(3)24(20)29(22)2/h6-14H,5H2,1-4H3
InChIKeyOCCDCLJOKQXSJG-UHFFFAOYSA-N
XLogP5.04
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate with MolForge

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Related Compounds

ethyl 1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 4083925
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
CID 86623952
ethane;ethyl 3-(furan-2-yl)-1-methylpyrazole-5-carboxylate
CID 143899550
ethyl 3-(2,4-dimethoxyphenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylate
CID 68697200
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 1-methyl-3-pyrimidin-2-ylpyrazole-5-carboxylate
CID 170337369
1,9-dimethyl-2-oxo-3-phenylpyrido[2,3-b]indole-6-carboxylic acid
CID 68695734
ethyl 1-methyl-3-(3,5,6-trimethyl-2-pyridinyl)pyrazole-5-carboxylate
CID 59946948
ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218066
ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
CID 169144581
ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218068

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate (CID 66997378) is ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc3c(c2)c2cc(-c4ccc(Br)cc4)c(=O)n(C)c2n3C)nn1C.
What is the InChIKey of ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate?
The InChIKey is OCCDCLJOKQXSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O3/c1-5-34-26(33)23-14-21(28-31(23)4)16-8-11-22-19(12-16)20-13-18(15-6-9-17(27)10-7-15)25(32)30(3)24(20)29(22)2/h6-14H,5H2,1-4H3.
What are the key properties of ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate has a molecular weight of 519.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66997378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).