(3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride

C25H27ClN4OS — CID 127036917

IUPAC(3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride
SMILESCl.O=C1Nc2ccc(-c3csc(C4CCNCC4)n3)cc2/C1=C/c1cc2c([nH]1)CCCC2
InChIInChI=1S/C25H26N4OS.ClH/c30-24-20(13-18-11-16-3-1-2-4-21(16)27-18)19-12-17(5-6-22(19)28-24)23-14-31-25(29-23)15-7-9-26-10-8-15;/h5-6,11-15,26-27H,1-4,7-10H2,(H,28,30);1H/b20-13-;
InChIKeyLGPWJOQLCLCWQR-MASIZSFYSA-N
MW467.04 g/mol
LogP5.40
Rot. Bonds3

About (3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride

(3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride (PubChem CID 127036917) has the molecular formula C25H27ClN4OS and a molecular weight of 467.04 g/mol. Its IUPAC name is (3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride.

Molecular Properties

Compound Name(3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride
PubChem CID127036917
Molecular FormulaC25H27ClN4OS
Molecular Weight467.04 g/mol
Exact Mass466.16
IUPAC Name(3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride
SMILESCl.O=C1Nc2ccc(-c3csc(C4CCNCC4)n3)cc2/C1=C/c1cc2c([nH]1)CCCC2
InChIInChI=1S/C25H26N4OS.ClH/c30-24-20(13-18-11-16-3-1-2-4-21(16)27-18)19-12-17(5-6-22(19)28-24)23-14-31-25(29-23)15-7-9-26-10-8-15;/h5-6,11-15,26-27H,1-4,7-10H2,(H,28,30);1H/b20-13-;
InChIKeyLGPWJOQLCLCWQR-MASIZSFYSA-N
XLogP5.40
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.04
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride?
The IUPAC name of (3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride (CID 127036917) is (3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride.
What is the SMILES notation for (3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride?
The canonical SMILES for (3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride is Cl.O=C1Nc2ccc(-c3csc(C4CCNCC4)n3)cc2/C1=C/c1cc2c([nH]1)CCCC2.
What is the InChIKey of (3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride?
The InChIKey is LGPWJOQLCLCWQR-MASIZSFYSA-N. The full InChI is InChI=1S/C25H26N4OS.ClH/c30-24-20(13-18-11-16-3-1-2-4-21(16)27-18)19-12-17(5-6-22(19)28-24)23-14-31-25(29-23)15-7-9-26-10-8-15;/h5-6,11-15,26-27H,1-4,7-10H2,(H,28,30);1H/b20-13-;.
What are the key properties of (3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride?
(3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride has a molecular weight of 467.04 g/mol, XLogP of 5.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride is sourced from PubChem (CID 127036917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).