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

C18H18N2O4 — CID 52951496

IUPAC(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3nc(C)ccc23)cc(OC)c1OC
InChIInChI=1S/C18H18N2O4/c1-10-5-6-12-13(9-19-18(12)20-10)16(21)11-7-14(22-2)17(24-4)15(8-11)23-3/h5-9H,1-4H3,(H,19,20)
InChIKeyKFERDFDUPCLLGR-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.13
Rot. Bonds5

About (6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone

(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 52951496) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID52951496
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3nc(C)ccc23)cc(OC)c1OC
InChIInChI=1S/C18H18N2O4/c1-10-5-6-12-13(9-19-18(12)20-10)16(21)11-7-14(22-2)17(24-4)15(8-11)23-3/h5-9H,1-4H3,(H,19,20)
InChIKeyKFERDFDUPCLLGR-UHFFFAOYSA-N
XLogP3.13
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 52951496) is (6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2c[nH]c3nc(C)ccc23)cc(OC)c1OC.
What is the InChIKey of (6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KFERDFDUPCLLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-10-5-6-12-13(9-19-18(12)20-10)16(21)11-7-14(22-2)17(24-4)15(8-11)23-3/h5-9H,1-4H3,(H,19,20).
What are the key properties of (6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 326.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 52951496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).