2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride

C24H25ClN4O3S — CID 127036531

IUPAC2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(C5CCNCC5)n4)cc32)c(C)c1C(=O)O.Cl
InChIInChI=1S/C24H24N4O3S.ClH/c1-12-19(26-13(2)21(12)24(30)31)10-17-16-9-15(3-4-18(16)27-22(17)29)20-11-32-23(28-20)14-5-7-25-8-6-14;/h3-4,9-11,14,25-26H,5-8H2,1-2H3,(H,27,29)(H,30,31);1H/b17-10-;
InChIKeyCIKCJXDUWKUYBB-HVHKRRFMSA-N
MW485.01 g/mol
LogP4.83
Rot. Bonds4

About 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride

2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride (PubChem CID 127036531) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride
PubChem CID127036531
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(C5CCNCC5)n4)cc32)c(C)c1C(=O)O.Cl
InChIInChI=1S/C24H24N4O3S.ClH/c1-12-19(26-13(2)21(12)24(30)31)10-17-16-9-15(3-4-18(16)27-22(17)29)20-11-32-23(28-20)14-5-7-25-8-6-14;/h3-4,9-11,14,25-26H,5-8H2,1-2H3,(H,27,29)(H,30,31);1H/b17-10-;
InChIKeyCIKCJXDUWKUYBB-HVHKRRFMSA-N
XLogP4.83
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride?
The IUPAC name of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride (CID 127036531) is 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(C5CCNCC5)n4)cc32)c(C)c1C(=O)O.Cl.
What is the InChIKey of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride?
The InChIKey is CIKCJXDUWKUYBB-HVHKRRFMSA-N. The full InChI is InChI=1S/C24H24N4O3S.ClH/c1-12-19(26-13(2)21(12)24(30)31)10-17-16-9-15(3-4-18(16)27-22(17)29)20-11-32-23(28-20)14-5-7-25-8-6-14;/h3-4,9-11,14,25-26H,5-8H2,1-2H3,(H,27,29)(H,30,31);1H/b17-10-;.
What are the key properties of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride?
2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride has a molecular weight of 485.01 g/mol, XLogP of 4.83, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 127036531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).