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

C30H33FN4O2 — CID 76838882

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

3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838882) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 76838882
• Molecular Formula: C30H33FN4O2
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.26
• IUPAC Name: 3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: Cc1[nH]c(CN(CCc2c[nH]c3cc(F)ccc23)C2CCc3cc(C=CC(=O)NO)ccc32)c(C)c1C
• InChI: InChI=1S/C30H33FN4O2/c1-18-19(2)28(33-20(18)3)17-35(13-12-23-16-32-27-15-24(31)7-9-25(23)27)29-10-6-22-14-21(4-8-26(22)29)5-11-30(36)34-37/h4-5,7-9,11,14-16,29,32-33,37H,6,10,12-13,17H2,1-3H3,(H,34,36)
• InChIKey: CHNHSKQYVLTHMK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 84.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.81
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-(6-fluoro-1H-indol-3-yl)ethyl-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The IUPAC name of 3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838882) is 3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

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

The canonical SMILES for 3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is Cc1[nH]c(CN(CCc2c[nH]c3cc(F)ccc23)C2CCc3cc(C=CC(=O)NO)ccc32)c(C)c1C.

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

The InChIKey is CHNHSKQYVLTHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-18-19(2)28(33-20(18)3)17-35(13-12-23-16-32-27-15-24(31)7-9-25(23)27)29-10-6-22-14-21(4-8-26(22)29)5-11-30(36)34-37/h4-5,7-9,11,14-16,29,32-33,37H,6,10,12-13,17H2,1-3H3,(H,34,36).

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

3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 500.62 g/mol, XLogP of 5.81, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).