5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C35H38Cl2N4O5 — CID 159110017

About 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 159110017) has the molecular formula C35H38Cl2N4O5 and a molecular weight of 665.62 g/mol. Its IUPAC name is 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 159110017
• Molecular Formula: C35H38Cl2N4O5
• Molecular Weight: 665.62 g/mol
• Exact Mass: 664.22
• IUPAC Name: 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: C=C(C)C(=O)c1ccc(OCC(=O)Cc2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)C(=O)N3)c(Cl)c1Cl
• InChI: InChI=1S/C35H38Cl2N4O5/c1-7-41(8-2)14-13-38-35(45)30-20(5)28(39-21(30)6)17-26-25-16-22(9-11-27(25)40-34(26)44)15-23(42)18-46-29-12-10-24(31(36)32(29)37)33(43)19(3)4/h9-12,16-17,39H,3,7-8,13-15,18H2,1-2,4-6H3,(H,38,45)(H,40,44)/b26-17-
• InChIKey: YMXXKDJPOOWTDD-ONUIUJJFSA-N
• XLogP: 6.45
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 159110017) is 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is C=C(C)C(=O)c1ccc(OCC(=O)Cc2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)C(=O)N3)c(Cl)c1Cl.

What is the InChIKey of 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is YMXXKDJPOOWTDD-ONUIUJJFSA-N. The full InChI is InChI=1S/C35H38Cl2N4O5/c1-7-41(8-2)14-13-38-35(45)30-20(5)28(39-21(30)6)17-26-25-16-22(9-11-27(25)40-34(26)44)15-23(42)18-46-29-12-10-24(31(36)32(29)37)33(43)19(3)4/h9-12,16-17,39H,3,7-8,13-15,18H2,1-2,4-6H3,(H,38,45)(H,40,44)/b26-17-.

What are the key properties of 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 665.62 g/mol, XLogP of 6.45, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[5-[3-[2,3-dichloro-4-(2-methylprop-2-enoyl)phenoxy]-2-oxopropyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 159110017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).