[5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone

C21H18N4O2 — CID 137490362

IUPAC[5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone
SMILESCN(C)c1ccc(-c2cnc3[nH]cc(C(=O)c4ccncc4)c3c2)cc1O
InChIInChI=1S/C21H18N4O2/c1-25(2)18-4-3-14(10-19(18)26)15-9-16-17(12-24-21(16)23-11-15)20(27)13-5-7-22-8-6-13/h3-12,26H,1-2H3,(H,23,24)
InChIKeyUNCOAJSEDHFPCV-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.63
Rot. Bonds4

About [5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone

[5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone (PubChem CID 137490362) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is [5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone
PubChem CID137490362
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name[5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone
SMILESCN(C)c1ccc(-c2cnc3[nH]cc(C(=O)c4ccncc4)c3c2)cc1O
InChIInChI=1S/C21H18N4O2/c1-25(2)18-4-3-14(10-19(18)26)15-9-16-17(12-24-21(16)23-11-15)20(27)13-5-7-22-8-6-13/h3-12,26H,1-2H3,(H,23,24)
InChIKeyUNCOAJSEDHFPCV-UHFFFAOYSA-N
XLogP3.63
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-pyridin-4-yl-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086585
N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 11189486
1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086684
[3-[ethyl(methyl)amino]-2-fluoro-6-methoxyphenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143385057
tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 175198766
(5-fluoro-2-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 11461682
(4-methoxyphenyl)-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 172834628
(2,6-difluoro-3-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58065981
(5-methyl-1,2-oxazol-3-yl)-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 11209054
N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
CID 66646848
(2,6-difluorophenyl)-(5-quinolin-7-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 141301511
2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 145492041

Frequently Asked Questions

What is the IUPAC name of [5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone?
The IUPAC name of [5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone (CID 137490362) is [5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone is CN(C)c1ccc(-c2cnc3[nH]cc(C(=O)c4ccncc4)c3c2)cc1O.
What is the InChIKey of [5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone?
The InChIKey is UNCOAJSEDHFPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-25(2)18-4-3-14(10-19(18)26)15-9-16-17(12-24-21(16)23-11-15)20(27)13-5-7-22-8-6-13/h3-12,26H,1-2H3,(H,23,24).
What are the key properties of [5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone?
[5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone has a molecular weight of 358.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 137490362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).