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

C28H28Cl2N4O2 — CID 76838537

About 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(1-methylindol-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-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838537) has the molecular formula C28H28Cl2N4O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(1-methylindol-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-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 76838537
• Molecular Formula: C28H28Cl2N4O2
• Molecular Weight: 523.46 g/mol
• Exact Mass: 522.16
• IUPAC Name: 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: Cn1cc(CCN(Cc2cc(Cl)c(Cl)[nH]2)C2CCc3cc(C=CC(=O)NO)ccc32)c2ccccc21
• InChI: InChI=1S/C28H28Cl2N4O2/c1-33-16-20(22-4-2-3-5-25(22)33)12-13-34(17-21-15-24(29)28(30)31-21)26-10-8-19-14-18(6-9-23(19)26)7-11-27(35)32-36/h2-7,9,11,14-16,26,31,36H,8,10,12-13,17H2,1H3,(H,32,35)
• InChIKey: FUXQALPCPNBRKE-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 73.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
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-(1-methylindol-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-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838537) is 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(1-methylindol-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-(1-methylindol-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-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is Cn1cc(CCN(Cc2cc(Cl)c(Cl)[nH]2)C2CCc3cc(C=CC(=O)NO)ccc32)c2ccccc21.

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

The InChIKey is FUXQALPCPNBRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2/c1-33-16-20(22-4-2-3-5-25(22)33)12-13-34(17-21-15-24(29)28(30)31-21)26-10-8-19-14-18(6-9-23(19)26)7-11-27(35)32-36/h2-7,9,11,14-16,26,31,36H,8,10,12-13,17H2,1H3,(H,32,35).

What are the key properties of 3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(1-methylindol-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-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 523.46 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 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-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).