(2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone

C21H23ClN4O — CID 53145412

IUPAC(2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone
SMILESCn1cc(CCN2CCN(C(=O)c3ccccc3Cl)CC2)c2cccnc21
InChIInChI=1S/C21H23ClN4O/c1-24-15-16(17-6-4-9-23-20(17)24)8-10-25-11-13-26(14-12-25)21(27)18-5-2-3-7-19(18)22/h2-7,9,15H,8,10-14H2,1H3
InChIKeyRYSMPEZNDRAKSG-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.23
Rot. Bonds4

About (2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone

(2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone (PubChem CID 53145412) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone
PubChem CID53145412
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name(2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone
SMILESCn1cc(CCN2CCN(C(=O)c3ccccc3Cl)CC2)c2cccnc21
InChIInChI=1S/C21H23ClN4O/c1-24-15-16(17-6-4-9-23-20(17)24)8-10-25-11-13-26(14-12-25)21(27)18-5-2-3-7-19(18)22/h2-7,9,15H,8,10-14H2,1H3
InChIKeyRYSMPEZNDRAKSG-UHFFFAOYSA-N
XLogP3.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone (CID 53145412) is (2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone is Cn1cc(CCN2CCN(C(=O)c3ccccc3Cl)CC2)c2cccnc21.
What is the InChIKey of (2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone?
The InChIKey is RYSMPEZNDRAKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-24-15-16(17-6-4-9-23-20(17)24)8-10-25-11-13-26(14-12-25)21(27)18-5-2-3-7-19(18)22/h2-7,9,15H,8,10-14H2,1H3.
What are the key properties of (2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone?
(2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone has a molecular weight of 382.90 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53145412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).