1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol

C24H31N3O3 — CID 110235049

IUPAC1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol
SMILESCCOc1cccc(C(O)CN(C)Cc2c(C3CCOCC3)[nH]c3ncccc23)c1
InChIInChI=1S/C24H31N3O3/c1-3-30-19-7-4-6-18(14-19)22(28)16-27(2)15-21-20-8-5-11-25-24(20)26-23(21)17-9-12-29-13-10-17/h4-8,11,14,17,22,28H,3,9-10,12-13,15-16H2,1-2H3,(H,25,26)
InChIKeyXEWPIDTWXBSZLA-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.02
Rot. Bonds8

About 1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol

1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol (PubChem CID 110235049) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol
PubChem CID110235049
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol
SMILESCCOc1cccc(C(O)CN(C)Cc2c(C3CCOCC3)[nH]c3ncccc23)c1
InChIInChI=1S/C24H31N3O3/c1-3-30-19-7-4-6-18(14-19)22(28)16-27(2)15-21-20-8-5-11-25-24(20)26-23(21)17-9-12-29-13-10-17/h4-8,11,14,17,22,28H,3,9-10,12-13,15-16H2,1-2H3,(H,25,26)
InChIKeyXEWPIDTWXBSZLA-UHFFFAOYSA-N
XLogP4.02
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol?
The IUPAC name of 1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol (CID 110235049) is 1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol.
What is the SMILES notation for 1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol?
The canonical SMILES for 1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol is CCOc1cccc(C(O)CN(C)Cc2c(C3CCOCC3)[nH]c3ncccc23)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol?
The InChIKey is XEWPIDTWXBSZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-3-30-19-7-4-6-18(14-19)22(28)16-27(2)15-21-20-8-5-11-25-24(20)26-23(21)17-9-12-29-13-10-17/h4-8,11,14,17,22,28H,3,9-10,12-13,15-16H2,1-2H3,(H,25,26).
What are the key properties of 1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol?
1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol has a molecular weight of 409.53 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-2-[methyl-[[2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]amino]ethanol is sourced from PubChem (CID 110235049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).