2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C24H22N4O2 — CID 68695523

IUPAC2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(-c2cnc3[nH]cc(C4OCc5ccccc54)c3c2)ccc1N
InChIInChI=1S/C24H22N4O2/c1-28(2)24(29)19-9-14(7-8-21(19)25)16-10-18-20(12-27-23(18)26-11-16)22-17-6-4-3-5-15(17)13-30-22/h3-12,22H,13,25H2,1-2H3,(H,26,27)
InChIKeyPFFKZVVIDOIOTC-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.13
Rot. Bonds3

About 2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 68695523) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID68695523
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(-c2cnc3[nH]cc(C4OCc5ccccc54)c3c2)ccc1N
InChIInChI=1S/C24H22N4O2/c1-28(2)24(29)19-9-14(7-8-21(19)25)16-10-18-20(12-27-23(18)26-11-16)22-17-6-4-3-5-15(17)13-30-22/h3-12,22H,13,25H2,1-2H3,(H,26,27)
InChIKeyPFFKZVVIDOIOTC-UHFFFAOYSA-N
XLogP4.13
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 68695523) is 2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(-c2cnc3[nH]cc(C4OCc5ccccc54)c3c2)ccc1N.
What is the InChIKey of 2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is PFFKZVVIDOIOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-28(2)24(29)19-9-14(7-8-21(19)25)16-10-18-20(12-27-23(18)26-11-16)22-17-6-4-3-5-15(17)13-30-22/h3-12,22H,13,25H2,1-2H3,(H,26,27).
What are the key properties of 2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 398.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(1,3-dihydro-2-benzofuran-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 68695523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).