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

C29H32N4O2 — CID 76838255

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

3-[1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838255) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 76838255
• Molecular Formula: C29H32N4O2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.25
• IUPAC Name: 3-[1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: Cc1c[nH]c(C)c1CN(CCc1c[nH]c2ccccc12)C1CCc2cc(C=CC(=O)NO)ccc21
• InChI: InChI=1S/C29H32N4O2/c1-19-16-30-20(2)26(19)18-33(14-13-23-17-31-27-6-4-3-5-24(23)27)28-11-9-22-15-21(7-10-25(22)28)8-12-29(34)32-35/h3-8,10,12,15-17,28,30-31,35H,9,11,13-14,18H2,1-2H3,(H,32,34)
• InChIKey: GCCCAQXHAKMTHZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 84.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 3-[1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838255) is 3-[1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(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-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The canonical SMILES for 3-[1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is Cc1c[nH]c(C)c1CN(CCc1c[nH]c2ccccc12)C1CCc2cc(C=CC(=O)NO)ccc21.

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

The InChIKey is GCCCAQXHAKMTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-19-16-30-20(2)26(19)18-33(14-13-23-17-31-27-6-4-3-5-24(23)27)28-11-9-22-15-21(7-10-25(22)28)8-12-29(34)32-35/h3-8,10,12,15-17,28,30-31,35H,9,11,13-14,18H2,1-2H3,(H,32,34).

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

3-[1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 468.60 g/mol, XLogP of 5.36, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).