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

C30H34N4O2 — CID 76838838

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

3-[1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838838) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 3-[1-[(2,5-dimethyl-1H-pyrrol-3-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-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 76838838
• Molecular Formula: C30H34N4O2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.27
• IUPAC Name: 3-[1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: Cc1cc(CN(CCc2cn(C)c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)c(C)[nH]1
• InChI: InChI=1S/C30H34N4O2/c1-20-16-25(21(2)31-20)19-34(15-14-24-18-33(3)28-7-5-4-6-26(24)28)29-12-10-23-17-22(8-11-27(23)29)9-13-30(35)32-36/h4-9,11,13,16-18,29,31,36H,10,12,14-15,19H2,1-3H3,(H,32,35)
• InChIKey: JTVSSXPMKACRND-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 73.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.37
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-[(2,5-dimethyl-1H-pyrrol-3-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-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838838) is 3-[1-[(2,5-dimethyl-1H-pyrrol-3-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-[(2,5-dimethyl-1H-pyrrol-3-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-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is Cc1cc(CN(CCc2cn(C)c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)c(C)[nH]1.

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

The InChIKey is JTVSSXPMKACRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-20-16-25(21(2)31-20)19-34(15-14-24-18-33(3)28-7-5-4-6-26(24)28)29-12-10-23-17-22(8-11-27(23)29)9-13-30(35)32-36/h4-9,11,13,16-18,29,31,36H,10,12,14-15,19H2,1-3H3,(H,32,35).

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

3-[1-[(2,5-dimethyl-1H-pyrrol-3-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 482.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2,5-dimethyl-1H-pyrrol-3-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 76838838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).