3-[1-[(3,5-dimethyl-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

C30H34N4O3 — CID 76838846

About 3-[1-[(3,5-dimethyl-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-[(3,5-dimethyl-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 76838846) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-[1-[(3,5-dimethyl-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-[(3,5-dimethyl-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: 76838846
• Molecular Formula: C30H34N4O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.26
• IUPAC Name: 3-[1-[(3,5-dimethyl-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(Cc3[nH]c(C)cc3C)C3CCc4cc(C=CC(=O)NO)ccc43)c[nH]c2c1
• InChI: InChI=1S/C30H34N4O3/c1-19-14-20(2)32-28(19)18-34(13-12-23-17-31-27-16-24(37-3)7-9-25(23)27)29-10-6-22-15-21(4-8-26(22)29)5-11-30(35)33-36/h4-5,7-9,11,14-17,29,31-32,36H,6,10,12-13,18H2,1-3H3,(H,33,35)
• InChIKey: WFARVTXUMLQBCJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 93.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.37
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-[(3,5-dimethyl-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-[(3,5-dimethyl-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 76838846) is 3-[1-[(3,5-dimethyl-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-[(3,5-dimethyl-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-[(3,5-dimethyl-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(Cc3[nH]c(C)cc3C)C3CCc4cc(C=CC(=O)NO)ccc43)c[nH]c2c1.

What is the InChIKey of 3-[1-[(3,5-dimethyl-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 WFARVTXUMLQBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-19-14-20(2)32-28(19)18-34(13-12-23-17-31-27-16-24(37-3)7-9-25(23)27)29-10-6-22-15-21(4-8-26(22)29)5-11-30(35)33-36/h4-5,7-9,11,14-17,29,31-32,36H,6,10,12-13,18H2,1-3H3,(H,33,35).

What are the key properties of 3-[1-[(3,5-dimethyl-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-[(3,5-dimethyl-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 498.63 g/mol, XLogP of 5.37, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3,5-dimethyl-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 76838846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).