5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline

C27H30N4O4 — CID 118709571

IUPAC5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc(OCCN5CCOCC5)c(N)c4)cc23)cc1OC
InChIInChI=1S/C27H30N4O4/c1-32-25-6-4-19(15-26(25)33-2)22-17-30-27-21(22)13-20(16-29-27)18-3-5-24(23(28)14-18)35-12-9-31-7-10-34-11-8-31/h3-6,13-17H,7-12,28H2,1-2H3,(H,29,30)
InChIKeyMHVCXKBHHRUDTF-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.21
Rot. Bonds8

About 5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline

5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline (PubChem CID 118709571) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline.

Molecular Properties

Compound Name5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline
PubChem CID118709571
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc(OCCN5CCOCC5)c(N)c4)cc23)cc1OC
InChIInChI=1S/C27H30N4O4/c1-32-25-6-4-19(15-26(25)33-2)22-17-30-27-21(22)13-20(16-29-27)18-3-5-24(23(28)14-18)35-12-9-31-7-10-34-11-8-31/h3-6,13-17H,7-12,28H2,1-2H3,(H,29,30)
InChIKeyMHVCXKBHHRUDTF-UHFFFAOYSA-N
XLogP4.21
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline?
The IUPAC name of 5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline (CID 118709571) is 5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline.
What is the SMILES notation for 5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline?
The canonical SMILES for 5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline is COc1ccc(-c2c[nH]c3ncc(-c4ccc(OCCN5CCOCC5)c(N)c4)cc23)cc1OC.
What is the InChIKey of 5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline?
The InChIKey is MHVCXKBHHRUDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-32-25-6-4-19(15-26(25)33-2)22-17-30-27-21(22)13-20(16-29-27)18-3-5-24(23(28)14-18)35-12-9-31-7-10-34-11-8-31/h3-6,13-17H,7-12,28H2,1-2H3,(H,29,30).
What are the key properties of 5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline?
5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline has a molecular weight of 474.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-morpholin-4-ylethoxy)aniline is sourced from PubChem (CID 118709571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).