2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid

C29H23BrN4O2 — CID 158381471

IUPAC2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid
SMILESCc1c(-c2ccc(Br)cc2)[nH]c2ncccc12.Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ncccc12
InChIInChI=1S/C15H12N2O2.C14H11BrN2/c1-9-12-3-2-8-16-14(12)17-13(9)10-4-6-11(7-5-10)15(18)19;1-9-12-3-2-8-16-14(12)17-13(9)10-4-6-11(15)7-5-10/h2-8H,1H3,(H,16,17)(H,18,19);2-8H,1H3,(H,16,17)
InChIKeyGVVMQZDEPDGBOT-UHFFFAOYSA-N
MW539.43 g/mol
LogP7.54
Rot. Bonds3

About 2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid

2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid (PubChem CID 158381471) has the molecular formula C29H23BrN4O2 and a molecular weight of 539.43 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid
PubChem CID158381471
Molecular FormulaC29H23BrN4O2
Molecular Weight539.43 g/mol
Exact Mass538.10
IUPAC Name2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid
SMILESCc1c(-c2ccc(Br)cc2)[nH]c2ncccc12.Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ncccc12
InChIInChI=1S/C15H12N2O2.C14H11BrN2/c1-9-12-3-2-8-16-14(12)17-13(9)10-4-6-11(7-5-10)15(18)19;1-9-12-3-2-8-16-14(12)17-13(9)10-4-6-11(15)7-5-10/h2-8H,1H3,(H,16,17)(H,18,19);2-8H,1H3,(H,16,17)
InChIKeyGVVMQZDEPDGBOT-UHFFFAOYSA-N
XLogP7.54
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45270042
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705
4-[4-((R)-1-phenyl-ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 59806249
4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-propan-2-ylbenzoic acid
CID 68778271
2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 68778433
2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 44529964
4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44529972
4-[6-bromo-7-(methylamino)-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid
CID 70685228
6-(4-Bromophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600248
6-[4-(4-Bromophenyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600806
2-fluoro-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 137646065

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid?
The IUPAC name of 2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid (CID 158381471) is 2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid?
The canonical SMILES for 2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid is Cc1c(-c2ccc(Br)cc2)[nH]c2ncccc12.Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ncccc12.
What is the InChIKey of 2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid?
The InChIKey is GVVMQZDEPDGBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2.C14H11BrN2/c1-9-12-3-2-8-16-14(12)17-13(9)10-4-6-11(7-5-10)15(18)19;1-9-12-3-2-8-16-14(12)17-13(9)10-4-6-11(15)7-5-10/h2-8H,1H3,(H,16,17)(H,18,19);2-8H,1H3,(H,16,17).
What are the key properties of 2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid?
2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid has a molecular weight of 539.43 g/mol, XLogP of 7.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)benzoic acid is sourced from PubChem (CID 158381471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).