(1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane

C27H29Cl2N5O4 — CID 155720246

About (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane

(1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane (PubChem CID 155720246) has the molecular formula C27H29Cl2N5O4 and a molecular weight of 558.47 g/mol. Its IUPAC name is (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane.

Molecular Properties

• Compound Name: (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane
• PubChem CID: 155720246
• Molecular Formula: C27H29Cl2N5O4
• Molecular Weight: 558.47 g/mol
• Exact Mass: 557.16
• IUPAC Name: (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane
• SMILES: CC(C)C(C)C.CNC(=O)N(/N=C(/C#N)C=O)c1cc(Cl)c(Oc2ccc3[nH]cc(C(C)=O)c3c2)c(Cl)c1
• InChI: InChI=1S/C21H15Cl2N5O4.C6H14/c1-11(30)16-9-26-19-4-3-14(7-15(16)19)32-20-17(22)5-13(6-18(20)23)28(21(31)25-2)27-12(8-24)10-29;1-5(2)6(3)4/h3-7,9-10,26H,1-2H3,(H,25,31);5-6H,1-4H3/b27-12-
• InChIKey: XJFWBTCYEIAPBY-JZOUQSRCSA-N
• XLogP: 6.99
• TPSA: 127.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane?

The IUPAC name of (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane (CID 155720246) is (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane.

What is the SMILES notation for (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane?

The canonical SMILES for (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane is CC(C)C(C)C.CNC(=O)N(/N=C(/C#N)C=O)c1cc(Cl)c(Oc2ccc3[nH]cc(C(C)=O)c3c2)c(Cl)c1.

What is the InChIKey of (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane?

The InChIKey is XJFWBTCYEIAPBY-JZOUQSRCSA-N. The full InChI is InChI=1S/C21H15Cl2N5O4.C6H14/c1-11(30)16-9-26-19-4-3-14(7-15(16)19)32-20-17(22)5-13(6-18(20)23)28(21(31)25-2)27-12(8-24)10-29;1-5(2)6(3)4/h3-7,9-10,26H,1-2H3,(H,25,31);5-6H,1-4H3/b27-12-;.

What are the key properties of (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane?

(1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane has a molecular weight of 558.47 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-N-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichloro-N-(methylcarbamoyl)anilino]-2-oxoethanimidoyl cyanide;2,3-dimethylbutane is sourced from PubChem (CID 155720246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).