(2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one

C23H27N3O3 — CID 92593870

IUPAC(2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one
SMILESCCOc1ccc(O[C@H](C)C(=O)N2CCC(c3cc4ncccc4[nH]3)CC2)cc1
InChIInChI=1S/C23H27N3O3/c1-3-28-18-6-8-19(9-7-18)29-16(2)23(27)26-13-10-17(11-14-26)21-15-22-20(25-21)5-4-12-24-22/h4-9,12,15-17,25H,3,10-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeyPAEPFOKBUZGKRA-MRXNPFEDSA-N
MW393.49 g/mol
LogP4.14
Rot. Bonds6

About (2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one

(2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 92593870) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one
PubChem CID92593870
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one
SMILESCCOc1ccc(O[C@H](C)C(=O)N2CCC(c3cc4ncccc4[nH]3)CC2)cc1
InChIInChI=1S/C23H27N3O3/c1-3-28-18-6-8-19(9-7-18)29-16(2)23(27)26-13-10-17(11-14-26)21-15-22-20(25-21)5-4-12-24-22/h4-9,12,15-17,25H,3,10-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeyPAEPFOKBUZGKRA-MRXNPFEDSA-N
XLogP4.14
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one (CID 92593870) is (2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one is CCOc1ccc(O[C@H](C)C(=O)N2CCC(c3cc4ncccc4[nH]3)CC2)cc1.
What is the InChIKey of (2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is PAEPFOKBUZGKRA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-28-18-6-8-19(9-7-18)29-16(2)23(27)26-13-10-17(11-14-26)21-15-22-20(25-21)5-4-12-24-22/h4-9,12,15-17,25H,3,10-11,13-14H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one?
(2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 393.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92593870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).