2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C32H33N5O2S — CID 90452977

IUPAC2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(-c2nc(-c3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)NCCN5CCCC5)c3C)C(=O)N4)cs2)cc1
InChIInChI=1S/C32H33N5O2S/c1-19-6-8-22(9-7-19)32-36-28(18-40-32)23-10-11-26-24(16-23)25(30(38)35-26)17-27-20(2)29(21(3)34-27)31(39)33-12-15-37-13-4-5-14-37/h6-11,16-18,34H,4-5,12-15H2,1-3H3,(H,33,39)(H,35,38)/b25-17-
InChIKeyIEROXEXCWXUBDL-UQQQWYQISA-N
MW551.72 g/mol
LogP6.05
Rot. Bonds7

About 2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 90452977) has the molecular formula C32H33N5O2S and a molecular weight of 551.72 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID90452977
Molecular FormulaC32H33N5O2S
Molecular Weight551.72 g/mol
Exact Mass551.24
IUPAC Name2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(-c2nc(-c3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)NCCN5CCCC5)c3C)C(=O)N4)cs2)cc1
InChIInChI=1S/C32H33N5O2S/c1-19-6-8-22(9-7-19)32-36-28(18-40-32)23-10-11-26-24(16-23)25(30(38)35-26)17-27-20(2)29(21(3)34-27)31(39)33-12-15-37-13-4-5-14-37/h6-11,16-18,34H,4-5,12-15H2,1-3H3,(H,33,39)(H,35,38)/b25-17-
InChIKeyIEROXEXCWXUBDL-UQQQWYQISA-N
XLogP6.05
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 56.05
H-Bond Donors ≤ 53
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)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 90452977) is 2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1ccc(-c2nc(-c3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)NCCN5CCCC5)c3C)C(=O)N4)cs2)cc1.
What is the InChIKey of 2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is IEROXEXCWXUBDL-UQQQWYQISA-N. The full InChI is InChI=1S/C32H33N5O2S/c1-19-6-8-22(9-7-19)32-36-28(18-40-32)23-10-11-26-24(16-23)25(30(38)35-26)17-27-20(2)29(21(3)34-27)31(39)33-12-15-37-13-4-5-14-37/h6-11,16-18,34H,4-5,12-15H2,1-3H3,(H,33,39)(H,35,38)/b25-17-.
What are the key properties of 2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 551.72 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(Z)-[5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90452977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).