2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

C22H21N5O2 — CID 89230210

IUPAC2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(O)c1cncc(-c2cnc3[nH]cc(-c4ccc(N)cc4)c3c2)c1
InChIInChI=1S/C22H21N5O2/c1-27(2)22(29)20(28)16-7-14(9-24-10-16)15-8-18-19(12-26-21(18)25-11-15)13-3-5-17(23)6-4-13/h3-12,20,28H,23H2,1-2H3,(H,25,26)
InChIKeyGXMHIQQLWGCQQA-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.00
Rot. Bonds4

About 2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (PubChem CID 89230210) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
PubChem CID89230210
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(O)c1cncc(-c2cnc3[nH]cc(-c4ccc(N)cc4)c3c2)c1
InChIInChI=1S/C22H21N5O2/c1-27(2)22(29)20(28)16-7-14(9-24-10-16)15-8-18-19(12-26-21(18)25-11-15)13-3-5-17(23)6-4-13/h3-12,20,28H,23H2,1-2H3,(H,25,26)
InChIKeyGXMHIQQLWGCQQA-UHFFFAOYSA-N
XLogP3.00
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
The IUPAC name of 2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (CID 89230210) is 2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is CN(C)C(=O)C(O)c1cncc(-c2cnc3[nH]cc(-c4ccc(N)cc4)c3c2)c1.
What is the InChIKey of 2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
The InChIKey is GXMHIQQLWGCQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-27(2)22(29)20(28)16-7-14(9-24-10-16)15-8-18-19(12-26-21(18)25-11-15)13-3-5-17(23)6-4-13/h3-12,20,28H,23H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide has a molecular weight of 387.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is sourced from PubChem (CID 89230210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).