methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate

C25H27BrN6O5 — CID 146365711

About methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate

methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (PubChem CID 146365711) has the molecular formula C25H27BrN6O5 and a molecular weight of 571.43 g/mol. Its IUPAC name is methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
• PubChem CID: 146365711
• Molecular Formula: C25H27BrN6O5
• Molecular Weight: 571.43 g/mol
• Exact Mass: 570.12
• IUPAC Name: methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
• SMILES: [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(O)c3[nH]c4ccccc4c3Br)C(=O)OC)C2)cc1
• InChI: InChI=1S/C25H27BrN6O5/c1-36-25(35)19(31-24(34)22-21(26)16-4-2-3-5-17(16)30-22)12-29-20(33)11-15-10-18(32-37-15)13-6-8-14(9-7-13)23(27)28/h2-9,15,19,24,30-31,34H,10-12H2,1H3,(H3,27,28)(H,29,33)
• InChIKey: XCEFBAPXHKXWQH-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 174.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.43
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

The IUPAC name of methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (CID 146365711) is methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.

What is the SMILES notation for methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

The canonical SMILES for methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(O)c3[nH]c4ccccc4c3Br)C(=O)OC)C2)cc1.

What is the InChIKey of methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

The InChIKey is XCEFBAPXHKXWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN6O5/c1-36-25(35)19(31-24(34)22-21(26)16-4-2-3-5-17(16)30-22)12-29-20(33)11-15-10-18(32-37-15)13-6-8-14(9-7-13)23(27)28/h2-9,15,19,24,30-31,34H,10-12H2,1H3,(H3,27,28)(H,29,33).

What are the key properties of methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate has a molecular weight of 571.43 g/mol, XLogP of 2.04, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3-bromo-1H-indol-2-yl)-hydroxymethyl]amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 146365711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).