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

C22H21N3O3 — CID 118709553

IUPAC3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESCOc1cc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc(OC)c1OC
InChIInChI=1S/C22H21N3O3/c1-26-19-9-14(10-20(27-2)21(19)28-3)18-12-25-22-17(18)8-15(11-24-22)13-5-4-6-16(23)7-13/h4-12H,23H2,1-3H3,(H,24,25)
InChIKeyWGQXLVAAFQPTJC-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.50
Rot. Bonds5

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

3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 118709553) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
PubChem CID118709553
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESCOc1cc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc(OC)c1OC
InChIInChI=1S/C22H21N3O3/c1-26-19-9-14(10-20(27-2)21(19)28-3)18-12-25-22-17(18)8-15(11-24-22)13-5-4-6-16(23)7-13/h4-12H,23H2,1-3H3,(H,24,25)
InChIKeyWGQXLVAAFQPTJC-UHFFFAOYSA-N
XLogP4.50
TPSA82.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 118709501
5-(3,4-dimethoxyphenyl)-3-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90029981
4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 46234350
3-(furan-3-yl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 10379453
1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylmethanamine
CID 123855828
N-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;silver
CID 131739517
5-(3-fluorophenyl)-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 118562635
3-(2-methoxyphenyl)-5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 59699759
5-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90029253
5-(2-fluoro-4-pyridinyl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59699789
4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyridin-2-one
CID 11515215
2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]imidazolidin-2-ol
CID 59700026

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The IUPAC name of 3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 118709553) is 3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.
What is the SMILES notation for 3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The canonical SMILES for 3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is COc1cc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc(OC)c1OC.
What is the InChIKey of 3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The InChIKey is WGQXLVAAFQPTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-26-19-9-14(10-20(27-2)21(19)28-3)18-12-25-22-17(18)8-15(11-24-22)13-5-4-6-16(23)7-13/h4-12H,23H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 375.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 118709553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).