2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid

C52H46N8O7S2 — CID 158462900

About 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid

2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 158462900) has the molecular formula C52H46N8O7S2 and a molecular weight of 959.12 g/mol. Its IUPAC name is 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 158462900
• Molecular Formula: C52H46N8O7S2
• Molecular Weight: 959.12 g/mol
• Exact Mass: 958.29
• IUPAC Name: 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
• SMILES: Cc1cc(C(=O)NCCO)[nH]c1/C=C1\C(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc21.Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc21.NCCO
• InChI: InChI=1S/C26H22N4O3S.C24H17N3O3S.C2H7NO/c1-15-11-22(25(33)27-9-10-31)28-21(15)13-19-18-12-17(7-8-20(18)29-24(19)32)23-14-34-26(30-23)16-5-3-2-4-6-16;1-13-9-20(24(29)30)25-19(13)11-17-16-10-15(7-8-18(16)26-22(17)28)21-12-31-23(27-21)14-5-3-2-4-6-14;3-1-2-4/h2-8,11-14,28,31H,9-10H2,1H3,(H,27,33)(H,29,32);2-12,25H,1H3,(H,26,28)(H,29,30);4H,1-3H2/b19-13-;17-11-
• InChIKey: HFKCFOQKUFUBBQ-ATKOPWDKSA-N
• XLogP: 8.57
• TPSA: 248.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.12
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid (CID 158462900) is 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid is Cc1cc(C(=O)NCCO)[nH]c1/C=C1\C(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc21.Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc21.NCCO.

What is the InChIKey of 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?

The InChIKey is HFKCFOQKUFUBBQ-ATKOPWDKSA-N. The full InChI is InChI=1S/C26H22N4O3S.C24H17N3O3S.C2H7NO/c1-15-11-22(25(33)27-9-10-31)28-21(15)13-19-18-12-17(7-8-20(18)29-24(19)32)23-14-34-26(30-23)16-5-3-2-4-6-16;1-13-9-20(24(29)30)25-19(13)11-17-16-10-15(7-8-18(16)26-22(17)28)21-12-31-23(27-21)14-5-3-2-4-6-14;3-1-2-4/h2-8,11-14,28,31H,9-10H2,1H3,(H,27,33)(H,29,32);2-12,25H,1H3,(H,26,28)(H,29,30);4H,1-3H2/b19-13-;17-11-;.

What are the key properties of 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid?

2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 959.12 g/mol, XLogP of 8.57, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 158462900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).