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

C24H27N3O2 — CID 10596501

IUPAC4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2)ccc1-c1cnc2c(n1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27N3O2/c1-23(2)12-13-24(3,4)21-20(23)25-14-17(26-21)19-11-10-18(27(19)5)15-6-8-16(9-7-15)22(28)29/h6-11,14H,12-13H2,1-5H3,(H,28,29)
InChIKeyWPRIXHYOVFWQLO-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.20
Rot. Bonds3

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

4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid (PubChem CID 10596501) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid
PubChem CID10596501
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2)ccc1-c1cnc2c(n1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27N3O2/c1-23(2)12-13-24(3,4)21-20(23)25-14-17(26-21)19-11-10-18(27(19)5)15-6-8-16(9-7-15)22(28)29/h6-11,14H,12-13H2,1-5H3,(H,28,29)
InChIKeyWPRIXHYOVFWQLO-UHFFFAOYSA-N
XLogP5.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid (CID 10596501) is 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid is Cn1c(-c2ccc(C(=O)O)cc2)ccc1-c1cnc2c(n1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid?
The InChIKey is WPRIXHYOVFWQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-23(2)12-13-24(3,4)21-20(23)25-14-17(26-21)19-11-10-18(27(19)5)15-6-8-16(9-7-15)22(28)29/h6-11,14H,12-13H2,1-5H3,(H,28,29).
What are the key properties of 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid?
4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid has a molecular weight of 389.50 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 10596501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).