ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C28H31BrN4O3 — CID 2384137

IUPACethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCC[C@H](CC)Cn1c(NC(=O)c2cccc(Br)c2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIInChI=1S/C28H31BrN4O3/c1-4-7-11-18(5-2)17-33-25(32-27(34)19-12-10-13-20(29)16-19)23(28(35)36-6-3)24-26(33)31-22-15-9-8-14-21(22)30-24/h8-10,12-16,18H,4-7,11,17H2,1-3H3,(H,32,34)/t18-/m0/s1
InChIKeyJDLRIFRGOZFHKN-SFHVURJKSA-N
MW551.49 g/mol
LogP6.99
Rot. Bonds10

About ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 2384137) has the molecular formula C28H31BrN4O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID2384137
Molecular FormulaC28H31BrN4O3
Molecular Weight551.49 g/mol
Exact Mass550.16
IUPAC Nameethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCC[C@H](CC)Cn1c(NC(=O)c2cccc(Br)c2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIInChI=1S/C28H31BrN4O3/c1-4-7-11-18(5-2)17-33-25(32-27(34)19-12-10-13-20(29)16-19)23(28(35)36-6-3)24-26(33)31-22-15-9-8-14-21(22)30-24/h8-10,12-16,18H,4-7,11,17H2,1-3H3,(H,32,34)/t18-/m0/s1
InChIKeyJDLRIFRGOZFHKN-SFHVURJKSA-N
XLogP6.99
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4829790
N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
CID 99672178
ethyl 2-acetamido-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 1341359
ethyl 2-(propanoylamino)-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 23732155
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4203469
ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate
CID 1106424
3-(2-amino-3-ethoxycarbonylpyrrolo[3,2-b]quinoxalin-1-yl)propylazanium
CID 7062690
N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide
CID 1399376
N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide
CID 2377801
N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-3-bromobenzamide
CID 2383933
[(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40955162
ethyl 2-amino-1-(2-ethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 2384137) is ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCC[C@H](CC)Cn1c(NC(=O)c2cccc(Br)c2)c(C(=O)OCC)c2nc3ccccc3nc21.
What is the InChIKey of ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is JDLRIFRGOZFHKN-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31BrN4O3/c1-4-7-11-18(5-2)17-33-25(32-27(34)19-12-10-13-20(29)16-19)23(28(35)36-6-3)24-26(33)31-22-15-9-8-14-21(22)30-24/h8-10,12-16,18H,4-7,11,17H2,1-3H3,(H,32,34)/t18-/m0/s1.
What are the key properties of ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 551.49 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 2384137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).