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

C22H18N2O3 — CID 155536780

IUPAC[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4ccccc4)c3c2)cc1OC
InChIInChI=1S/C22H18N2O3/c1-26-19-9-8-15(11-20(19)27-2)16-10-17-18(13-24-22(17)23-12-16)21(25)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,24)
InChIKeyIRWLPNZSVDAUQU-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.48
Rot. Bonds5

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

[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone (PubChem CID 155536780) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone
PubChem CID155536780
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4ccccc4)c3c2)cc1OC
InChIInChI=1S/C22H18N2O3/c1-26-19-9-8-15(11-20(19)27-2)16-10-17-18(13-24-22(17)23-12-16)21(25)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,24)
InChIKeyIRWLPNZSVDAUQU-UHFFFAOYSA-N
XLogP4.48
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone (CID 155536780) is [5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone is COc1ccc(-c2cnc3[nH]cc(C(=O)c4ccccc4)c3c2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone?
The InChIKey is IRWLPNZSVDAUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-26-19-9-8-15(11-20(19)27-2)16-10-17-18(13-24-22(17)23-12-16)21(25)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,24).
What are the key properties of [5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone?
[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone has a molecular weight of 358.40 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone is sourced from PubChem (CID 155536780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).