3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid

C28H27N5O3 — CID 53307941

IUPAC3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2nc(-c3ccc(OCCN(C)C)cc3)[nH]c2-c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C28H27N5O3/c1-17-14-19(16-20(15-17)28(34)35)24-25(22-8-10-29-27-23(22)9-11-30-27)32-26(31-24)18-4-6-21(7-5-18)36-13-12-33(2)3/h4-11,14-16H,12-13H2,1-3H3,(H,29,30)(H,31,32)(H,34,35)
InChIKeyHOQSCNWLTWIDAW-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.23
Rot. Bonds8

About 3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid

3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid (PubChem CID 53307941) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid
PubChem CID53307941
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2nc(-c3ccc(OCCN(C)C)cc3)[nH]c2-c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C28H27N5O3/c1-17-14-19(16-20(15-17)28(34)35)24-25(22-8-10-29-27-23(22)9-11-30-27)32-26(31-24)18-4-6-21(7-5-18)36-13-12-33(2)3/h4-11,14-16H,12-13H2,1-3H3,(H,29,30)(H,31,32)(H,34,35)
InChIKeyHOQSCNWLTWIDAW-UHFFFAOYSA-N
XLogP5.23
TPSA107.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one
CID 71525067
2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-2-fluorobenzoic acid;bis(5-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-2-methylbenzoic acid)
CID 158163363
5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one
CID 72694830
5-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-1H-pyrazole-4-carbonitrile
CID 52943666
4-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 66827127
N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine
CID 71524978
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
N-[2-(dimethylamino)ethyl]-N,3-diethyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indole-5-carboxamide
CID 150288435
2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine
CID 71533939
4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid
CID 28933005
N,N-dimethyl-2-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]ethanamine
CID 171795791
3-[4-(1H-imidazol-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
CID 56720449

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid?
The IUPAC name of 3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid (CID 53307941) is 3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid?
The canonical SMILES for 3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(-c2nc(-c3ccc(OCCN(C)C)cc3)[nH]c2-c2ccnc3[nH]ccc23)c1.
What is the InChIKey of 3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid?
The InChIKey is HOQSCNWLTWIDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17-14-19(16-20(15-17)28(34)35)24-25(22-8-10-29-27-23(22)9-11-30-27)32-26(31-24)18-4-6-21(7-5-18)36-13-12-33(2)3/h4-11,14-16H,12-13H2,1-3H3,(H,29,30)(H,31,32)(H,34,35).
What are the key properties of 3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid?
3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid has a molecular weight of 481.56 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid is sourced from PubChem (CID 53307941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).