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

C30H36BrN7O7 — CID 153402526

IUPAC3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
SMILESNC(=O)c1[nH]c2ccccc2c1Br.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C21H29N5O6.C9H7BrN2O/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23;10-7-5-3-1-2-4-6(5)12-8(7)9(11)13/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29);1-4,12H,(H2,11,13)
InChIKeyKFMOZSVGUQDHTC-UHFFFAOYSA-N
MW686.56 g/mol
LogP3.07
Rot. Bonds12

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

3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (PubChem CID 153402526) has the molecular formula C30H36BrN7O7 and a molecular weight of 686.56 g/mol. Its IUPAC name is 3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Name3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
PubChem CID153402526
Molecular FormulaC30H36BrN7O7
Molecular Weight686.56 g/mol
Exact Mass685.19
IUPAC Name3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
SMILESNC(=O)c1[nH]c2ccccc2c1Br.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C21H29N5O6.C9H7BrN2O/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23;10-7-5-3-1-2-4-6(5)12-8(7)9(11)13/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29);1-4,12H,(H2,11,13)
InChIKeyKFMOZSVGUQDHTC-UHFFFAOYSA-N
XLogP3.07
TPSA224.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.56
LogP ≤ 53.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The IUPAC name of 3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (CID 153402526) is 3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.
What is the SMILES notation for 3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The canonical SMILES for 3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is NC(=O)c1[nH]c2ccccc2c1Br.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)OCCCC)C(=O)OC)C2)cc1.
What is the InChIKey of 3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The InChIKey is KFMOZSVGUQDHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6.C9H7BrN2O/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23;10-7-5-3-1-2-4-6(5)12-8(7)9(11)13/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29);1-4,12H,(H2,11,13).
What are the key properties of 3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate has a molecular weight of 686.56 g/mol, XLogP of 3.07, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 153402526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).