5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide

C27H37BrN4O2 — CID 67281072

About 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide

5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide (PubChem CID 67281072) has the molecular formula C27H37BrN4O2 and a molecular weight of 529.52 g/mol. Its IUPAC name is 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide
• PubChem CID: 67281072
• Molecular Formula: C27H37BrN4O2
• Molecular Weight: 529.52 g/mol
• Exact Mass: 528.21
• IUPAC Name: 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCCNC(=O)c1c(C(C)C)[nH]c(C=C2C(=O)Nc3ccc(Br)cc32)c1C(C)C
• InChI: InChI=1S/C27H37BrN4O2/c1-7-32(8-2)13-9-12-29-27(34)24-23(16(3)4)22(30-25(24)17(5)6)15-20-19-14-18(28)10-11-21(19)31-26(20)33/h10-11,14-17,30H,7-9,12-13H2,1-6H3,(H,29,34)(H,31,33)
• InChIKey: CVTWKANVXMMHOF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 77.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide (CID 67281072) is 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide is CCN(CC)CCCNC(=O)c1c(C(C)C)[nH]c(C=C2C(=O)Nc3ccc(Br)cc32)c1C(C)C.

What is the InChIKey of 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide?

The InChIKey is CVTWKANVXMMHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN4O2/c1-7-32(8-2)13-9-12-29-27(34)24-23(16(3)4)22(30-25(24)17(5)6)15-20-19-14-18(28)10-11-21(19)31-26(20)33/h10-11,14-17,30H,7-9,12-13H2,1-6H3,(H,29,34)(H,31,33).

What are the key properties of 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide?

5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 67281072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).