2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone

C20H20ClN3O — CID 112533822

IUPAC2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCC(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C20H20ClN3O/c21-16-4-1-3-14(11-16)12-19(25)24-9-6-15(7-10-24)17-13-23-18-5-2-8-22-20(17)18/h1-5,8,11,13,15,23H,6-7,9-10,12H2
InChIKeyRLZDTCOHLFEKOB-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.16
Rot. Bonds3

About 2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone

2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone (PubChem CID 112533822) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone
PubChem CID112533822
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCC(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C20H20ClN3O/c21-16-4-1-3-14(11-16)12-19(25)24-9-6-15(7-10-24)17-13-23-18-5-2-8-22-20(17)18/h1-5,8,11,13,15,23H,6-7,9-10,12H2
InChIKeyRLZDTCOHLFEKOB-UHFFFAOYSA-N
XLogP4.16
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone (CID 112533822) is 2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone is O=C(Cc1cccc(Cl)c1)N1CCC(c2c[nH]c3cccnc23)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is RLZDTCOHLFEKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-16-4-1-3-14(11-16)12-19(25)24-9-6-15(7-10-24)17-13-23-18-5-2-8-22-20(17)18/h1-5,8,11,13,15,23H,6-7,9-10,12H2.
What are the key properties of 2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone?
2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 353.85 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 112533822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).