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

C25H25BrN6O5 — CID 146365795

IUPACmethyl 2-[(3-bromo-1H-indole-2-carbonyl)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
InChIInChI=1S/C25H25BrN6O5/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/h2-9,15,19,30H,10-12H2,1H3,(H3,27,28)(H,29,33)(H,31,34)
InChIKeyWRILVPSLFMYYHM-UHFFFAOYSA-N
MW569.42 g/mol
LogP2.19
Rot. Bonds9

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

methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (PubChem CID 146365795) has the molecular formula C25H25BrN6O5 and a molecular weight of 569.42 g/mol. Its IUPAC name is methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
PubChem CID146365795
Molecular FormulaC25H25BrN6O5
Molecular Weight569.42 g/mol
Exact Mass568.11
IUPAC Namemethyl 2-[(3-bromo-1H-indole-2-carbonyl)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
InChIInChI=1S/C25H25BrN6O5/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/h2-9,15,19,30H,10-12H2,1H3,(H3,27,28)(H,29,33)(H,31,34)
InChIKeyWRILVPSLFMYYHM-UHFFFAOYSA-N
XLogP2.19
TPSA171.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.42
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-1H-indole-2-carbonyl)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-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (CID 146365795) is methyl 2-[(3-bromo-1H-indole-2-carbonyl)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-indole-2-carbonyl)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-indole-2-carbonyl)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-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The InChIKey is WRILVPSLFMYYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O5/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/h2-9,15,19,30H,10-12H2,1H3,(H3,27,28)(H,29,33)(H,31,34).
What are the key properties of methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate has a molecular weight of 569.42 g/mol, XLogP of 2.19, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 146365795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).