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

C32H43N7O8 — CID 153402504

IUPAC3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
SMILESCN.NC(=O)c1[nH]c2ccccc2c1CO.[H]/N=C/c1ccc(C2=NOC(CC(=O)NCC(NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C21H28N4O6.C10H10N2O2.CH5N/c1-3-4-9-30-21(28)24-18(20(27)29-2)13-23-19(26)11-16-10-17(25-31-16)15-7-5-14(12-22)6-8-15;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9;1-2/h5-8,12,16,18,22H,3-4,9-11,13H2,1-2H3,(H,23,26)(H,24,28);1-4,12-13H,5H2,(H2,11,14);2H2,1H3/b22-12+;;
InChIKeyLZRLLSPKYOYTOR-HYSBPSHESA-N
MW653.74 g/mol
LogP2.09
Rot. Bonds13

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

3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (PubChem CID 153402504) has the molecular formula C32H43N7O8 and a molecular weight of 653.74 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Name3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
PubChem CID153402504
Molecular FormulaC32H43N7O8
Molecular Weight653.74 g/mol
Exact Mass653.32
IUPAC Name3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
SMILESCN.NC(=O)c1[nH]c2ccccc2c1CO.[H]/N=C/c1ccc(C2=NOC(CC(=O)NCC(NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C21H28N4O6.C10H10N2O2.CH5N/c1-3-4-9-30-21(28)24-18(20(27)29-2)13-23-19(26)11-16-10-17(25-31-16)15-7-5-14(12-22)6-8-15;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9;1-2/h5-8,12,16,18,22H,3-4,9-11,13H2,1-2H3,(H,23,26)(H,24,28);1-4,12-13H,5H2,(H2,11,14);2H2,1H3/b22-12+;;
InChIKeyLZRLLSPKYOYTOR-HYSBPSHESA-N
XLogP2.09
TPSA244.30 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 52.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The IUPAC name of 3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (CID 153402504) is 3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.
What is the SMILES notation for 3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The canonical SMILES for 3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is CN.NC(=O)c1[nH]c2ccccc2c1CO.[H]/N=C/c1ccc(C2=NOC(CC(=O)NCC(NC(=O)OCCCC)C(=O)OC)C2)cc1.
What is the InChIKey of 3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The InChIKey is LZRLLSPKYOYTOR-HYSBPSHESA-N. The full InChI is InChI=1S/C21H28N4O6.C10H10N2O2.CH5N/c1-3-4-9-30-21(28)24-18(20(27)29-2)13-23-19(26)11-16-10-17(25-31-16)15-7-5-14(12-22)6-8-15;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9;1-2/h5-8,12,16,18,22H,3-4,9-11,13H2,1-2H3,(H,23,26)(H,24,28);1-4,12-13H,5H2,(H2,11,14);2H2,1H3/b22-12+;;.
What are the key properties of 3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate has a molecular weight of 653.74 g/mol, XLogP of 2.09, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1H-indole-2-carboxamide;methanamine;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-methanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 153402504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).