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

C26H24N4O3S — CID 143775445

IUPAC2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane
SMILESCC.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c(C)c1C(=O)O
InChIInChI=1S/C24H18N4O3S.C2H6/c1-12-19(26-13(2)21(12)24(30)31)9-17-16-8-14(5-6-18(16)27-22(17)29)20-11-32-23(28-20)15-4-3-7-25-10-15;1-2/h3-11,26H,1-2H3,(H,27,29)(H,30,31);1-2H3/b17-9-;
InChIKeyYNWNVNWELYVETP-WPTDRQDKSA-N
MW472.57 g/mol
LogP6.03
Rot. Bonds4

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

2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane (PubChem CID 143775445) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane.

Molecular Properties

Compound Name2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane
PubChem CID143775445
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane
SMILESCC.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c(C)c1C(=O)O
InChIInChI=1S/C24H18N4O3S.C2H6/c1-12-19(26-13(2)21(12)24(30)31)9-17-16-8-14(5-6-18(16)27-22(17)29)20-11-32-23(28-20)15-4-3-7-25-10-15;1-2/h3-11,26H,1-2H3,(H,27,29)(H,30,31);1-2H3/b17-9-;
InChIKeyYNWNVNWELYVETP-WPTDRQDKSA-N
XLogP6.03
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 56.03
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)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane?
The IUPAC name of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane (CID 143775445) is 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane.
What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane?
The canonical SMILES for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane is CC.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane?
The InChIKey is YNWNVNWELYVETP-WPTDRQDKSA-N. The full InChI is InChI=1S/C24H18N4O3S.C2H6/c1-12-19(26-13(2)21(12)24(30)31)9-17-16-8-14(5-6-18(16)27-22(17)29)20-11-32-23(28-20)15-4-3-7-25-10-15;1-2/h3-11,26H,1-2H3,(H,27,29)(H,30,31);1-2H3/b17-9-;.
What are the key properties of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane?
2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane has a molecular weight of 472.57 g/mol, XLogP of 6.03, 4 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)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethane is sourced from PubChem (CID 143775445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).