3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C28H28Cl2N4O3 — CID 76838169

About 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838169) has the molecular formula C28H28Cl2N4O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 76838169
• Molecular Formula: C28H28Cl2N4O3
• Molecular Weight: 539.46 g/mol
• Exact Mass: 538.15
• IUPAC Name: 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: COc1ccc2c(CCN(Cc3cc(Cl)c(Cl)[nH]3)C3CCc4cc(C=CC(=O)NO)ccc43)c[nH]c2c1
• InChI: InChI=1S/C28H28Cl2N4O3/c1-37-21-5-7-22-19(15-31-25(22)14-21)10-11-34(16-20-13-24(29)28(30)32-20)26-8-4-18-12-17(2-6-23(18)26)3-9-27(35)33-36/h2-3,5-7,9,12-15,26,31-32,36H,4,8,10-11,16H2,1H3,(H,33,35)
• InChIKey: KLTLFWCIKYTFSG-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 93.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The IUPAC name of 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838169) is 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The canonical SMILES for 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is COc1ccc2c(CCN(Cc3cc(Cl)c(Cl)[nH]3)C3CCc4cc(C=CC(=O)NO)ccc43)c[nH]c2c1.

What is the InChIKey of 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The InChIKey is KLTLFWCIKYTFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3/c1-37-21-5-7-22-19(15-31-25(22)14-21)10-11-34(16-20-13-24(29)28(30)32-20)26-8-4-18-12-17(2-6-23(18)26)3-9-27(35)33-36/h2-3,5-7,9,12-15,26,31-32,36H,4,8,10-11,16H2,1H3,(H,33,35).

What are the key properties of 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 539.46 g/mol, XLogP of 6.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).