(4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride

C26H25Cl2N3O — CID 76852601

IUPAC(4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1c(Cl)n(-c2ccccc2)c2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H24ClN3O.ClH/c27-25-24(22-13-7-8-14-23(22)30(25)21-11-5-2-6-12-21)26(31)29-17-15-28(16-18-29)19-20-9-3-1-4-10-20;/h1-14H,15-19H2;1H
InChIKeyJNWCBGSBQZRTFK-UHFFFAOYSA-N
MW466.41 g/mol
LogP5.66
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride

(4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride (PubChem CID 76852601) has the molecular formula C26H25Cl2N3O and a molecular weight of 466.41 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride
PubChem CID76852601
Molecular FormulaC26H25Cl2N3O
Molecular Weight466.41 g/mol
Exact Mass465.14
IUPAC Name(4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1c(Cl)n(-c2ccccc2)c2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H24ClN3O.ClH/c27-25-24(22-13-7-8-14-23(22)30(25)21-11-5-2-6-12-21)26(31)29-17-15-28(16-18-29)19-20-9-3-1-4-10-20;/h1-14H,15-19H2;1H
InChIKeyJNWCBGSBQZRTFK-UHFFFAOYSA-N
XLogP5.66
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride (CID 76852601) is (4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride is Cl.O=C(c1c(Cl)n(-c2ccccc2)c2ccccc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride?
The InChIKey is JNWCBGSBQZRTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O.ClH/c27-25-24(22-13-7-8-14-23(22)30(25)21-11-5-2-6-12-21)26(31)29-17-15-28(16-18-29)19-20-9-3-1-4-10-20;/h1-14H,15-19H2;1H.
What are the key properties of (4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride?
(4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride has a molecular weight of 466.41 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 76852601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).