(4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone

C22H19N3O3 — CID 58086473

IUPAC(4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)c2c[nH]c3nccc(Nc4ccccc4)c23)c1
InChIInChI=1S/C22H19N3O3/c1-27-16-10-14(11-17(12-16)28-2)21(26)18-13-24-22-20(18)19(8-9-23-22)25-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,23,24,25)
InChIKeyBSBATVPPRANAII-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.55
Rot. Bonds6

About (4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone

(4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone (PubChem CID 58086473) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone
PubChem CID58086473
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)c2c[nH]c3nccc(Nc4ccccc4)c23)c1
InChIInChI=1S/C22H19N3O3/c1-27-16-10-14(11-17(12-16)28-2)21(26)18-13-24-22-20(18)19(8-9-23-22)25-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,23,24,25)
InChIKeyBSBATVPPRANAII-UHFFFAOYSA-N
XLogP4.55
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 58087558
[4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone
CID 58086929
(3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143071850
3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
CID 67006154
2-anilino-4-methoxy-N-methylbenzamide
CID 66646224
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone
CID 115512615
4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 53412885
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
CID 67219455
(E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 18400877
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882309
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone
CID 155366962
(3-amino-4-methoxyphenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512784

Frequently Asked Questions

What is the IUPAC name of (4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of (4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone (CID 58086473) is (4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for (4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for (4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)c2c[nH]c3nccc(Nc4ccccc4)c23)c1.
What is the InChIKey of (4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone?
The InChIKey is BSBATVPPRANAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-27-16-10-14(11-17(12-16)28-2)21(26)18-13-24-22-20(18)19(8-9-23-22)25-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,23,24,25).
What are the key properties of (4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone?
(4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone has a molecular weight of 373.41 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 58086473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).