4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid

C23H25N3O2 — CID 10643199

IUPAC4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)c[nH]3)cnc21
InChIInChI=1S/C23H25N3O2/c1-22(2)9-10-23(3,4)20-19(22)25-13-18(26-20)17-11-16(12-24-17)14-5-7-15(8-6-14)21(27)28/h5-8,11-13,24H,9-10H2,1-4H3,(H,27,28)
InChIKeyYIUOVGDHMPPSLU-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.19
Rot. Bonds3

About 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid

4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid (PubChem CID 10643199) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid
PubChem CID10643199
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)c[nH]3)cnc21
InChIInChI=1S/C23H25N3O2/c1-22(2)9-10-23(3,4)20-19(22)25-13-18(26-20)17-11-16(12-24-17)14-5-7-15(8-6-14)21(27)28/h5-8,11-13,24H,9-10H2,1-4H3,(H,27,28)
InChIKeyYIUOVGDHMPPSLU-UHFFFAOYSA-N
XLogP5.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid with MolForge

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Related Compounds

ER-34617
CID 9907650
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-thiophen-3-yl]-benzoic acid
CID 10524574
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-thiophen-2-yl]-benzoic acid
CID 10572606
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-1H-pyrazol-3-yl]-benzoic acid
CID 10690943
US9682968, Example-25a (+)
CID 90466447
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid
CID 10023879
4-[1-Methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid
CID 10596501
4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-imidazol-2-yl]benzoic acid
CID 10619549
4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 22985571
4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 22985614
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid (CID 10643199) is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid is CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)c[nH]3)cnc21.
What is the InChIKey of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid?
The InChIKey is YIUOVGDHMPPSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-22(2)9-10-23(3,4)20-19(22)25-13-18(26-20)17-11-16(12-24-17)14-5-7-15(8-6-14)21(27)28/h5-8,11-13,24H,9-10H2,1-4H3,(H,27,28).
What are the key properties of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid?
4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid has a molecular weight of 375.47 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 10643199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).