4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride

C26H25ClN4OS — CID 66719134

IUPAC4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2cc3ccccc3s2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIInChI=1S/C26H24N4OS.ClH/c31-26-17-20(25-16-19-5-1-2-6-24(19)32-25)9-12-29(26)22-7-8-23-21(15-22)18-27-30(23)14-13-28-10-3-4-11-28;/h1-2,5-9,12,15-18H,3-4,10-11,13-14H2;1H
InChIKeyXQACVWCVLGIZIC-UHFFFAOYSA-N
MW477.03 g/mol
LogP5.59
Rot. Bonds5

About 4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride

4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride (PubChem CID 66719134) has the molecular formula C26H25ClN4OS and a molecular weight of 477.03 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
PubChem CID66719134
Molecular FormulaC26H25ClN4OS
Molecular Weight477.03 g/mol
Exact Mass476.14
IUPAC Name4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2cc3ccccc3s2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIInChI=1S/C26H24N4OS.ClH/c31-26-17-20(25-16-19-5-1-2-6-24(19)32-25)9-12-29(26)22-7-8-23-21(15-22)18-27-30(23)14-13-28-10-3-4-11-28;/h1-2,5-9,12,15-18H,3-4,10-11,13-14H2;1H
InChIKeyXQACVWCVLGIZIC-UHFFFAOYSA-N
XLogP5.59
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The IUPAC name of 4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride (CID 66719134) is 4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride is Cl.O=c1cc(-c2cc3ccccc3s2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The InChIKey is XQACVWCVLGIZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS.ClH/c31-26-17-20(25-16-19-5-1-2-6-24(19)32-25)9-12-29(26)22-7-8-23-21(15-22)18-27-30(23)14-13-28-10-3-4-11-28;/h1-2,5-9,12,15-18H,3-4,10-11,13-14H2;1H.
What are the key properties of 4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride has a molecular weight of 477.03 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66719134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).