(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one

C26H30N4OS — CID 175970239

About (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one

(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one (PubChem CID 175970239) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one.

Molecular Properties

• Compound Name: (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one
• PubChem CID: 175970239
• Molecular Formula: C26H30N4OS
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.21
• IUPAC Name: (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one
• SMILES: Cc1csc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)cc2C)C(=O)N3CC2CCC(N)CC2)n1
• InChI: InChI=1S/C26H30N4OS/c1-15-10-16(2)28-23(15)12-22-21-11-19(25-29-17(3)14-32-25)6-9-24(21)30(26(22)31)13-18-4-7-20(27)8-5-18/h6,9-12,14,18,20,28H,4-5,7-8,13,27H2,1-3H3/b22-12-
• InChIKey: CWHMABRSYNXZAZ-UUYOSTAYSA-N
• XLogP: 5.47
• TPSA: 75.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one?

The IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one (CID 175970239) is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one.

What is the SMILES notation for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one?

The canonical SMILES for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one is Cc1csc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)cc2C)C(=O)N3CC2CCC(N)CC2)n1.

What is the InChIKey of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one?

The InChIKey is CWHMABRSYNXZAZ-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-15-10-16(2)28-23(15)12-22-21-11-19(25-29-17(3)14-32-25)6-9-24(21)30(26(22)31)13-18-4-7-20(27)8-5-18/h6,9-12,14,18,20,28H,4-5,7-8,13,27H2,1-3H3/b22-12-.

What are the key properties of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one?

(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one has a molecular weight of 446.62 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(4-methyl-1,3-thiazol-2-yl)indol-2-one is sourced from PubChem (CID 175970239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).