(4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate

C40H37N3O9 — CID 59960658

IUPAC(4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate
SMILESCOc1ccc(C(=O)OCOC(=O)n2cc(C[C@@](C)(NC(=O)OCc3cc4ccccc4o3)C(=O)N[C@@H](C)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C40H37N3O9/c1-26(27-11-5-4-6-12-27)41-37(45)40(2,42-38(46)49-24-32-21-29-13-7-10-16-35(29)52-32)22-30-23-43(34-15-9-8-14-33(30)34)39(47)51-25-50-36(44)28-17-19-31(48-3)20-18-28/h4-21,23,26H,22,24-25H2,1-3H3,(H,41,45)(H,42,46)/t26-,40+/m0/s1
InChIKeyHQLHFVUKZZQSPJ-HHUGKLBUSA-N
MW703.75 g/mol
LogP7.30
Rot. Bonds12

About (4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate

(4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate (PubChem CID 59960658) has the molecular formula C40H37N3O9 and a molecular weight of 703.75 g/mol. Its IUPAC name is (4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate.

Molecular Properties

Compound Name(4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate
PubChem CID59960658
Molecular FormulaC40H37N3O9
Molecular Weight703.75 g/mol
Exact Mass703.25
IUPAC Name(4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate
SMILESCOc1ccc(C(=O)OCOC(=O)n2cc(C[C@@](C)(NC(=O)OCc3cc4ccccc4o3)C(=O)N[C@@H](C)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C40H37N3O9/c1-26(27-11-5-4-6-12-27)41-37(45)40(2,42-38(46)49-24-32-21-29-13-7-10-16-35(29)52-32)22-30-23-43(34-15-9-8-14-33(30)34)39(47)51-25-50-36(44)28-17-19-31(48-3)20-18-28/h4-21,23,26H,22,24-25H2,1-3H3,(H,41,45)(H,42,46)/t26-,40+/m0/s1
InChIKeyHQLHFVUKZZQSPJ-HHUGKLBUSA-N
XLogP7.30
TPSA147.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.75
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate?
The IUPAC name of (4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate (CID 59960658) is (4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate.
What is the SMILES notation for (4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate?
The canonical SMILES for (4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate is COc1ccc(C(=O)OCOC(=O)n2cc(C[C@@](C)(NC(=O)OCc3cc4ccccc4o3)C(=O)N[C@@H](C)c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate?
The InChIKey is HQLHFVUKZZQSPJ-HHUGKLBUSA-N. The full InChI is InChI=1S/C40H37N3O9/c1-26(27-11-5-4-6-12-27)41-37(45)40(2,42-38(46)49-24-32-21-29-13-7-10-16-35(29)52-32)22-30-23-43(34-15-9-8-14-33(30)34)39(47)51-25-50-36(44)28-17-19-31(48-3)20-18-28/h4-21,23,26H,22,24-25H2,1-3H3,(H,41,45)(H,42,46)/t26-,40+/m0/s1.
What are the key properties of (4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate?
(4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate has a molecular weight of 703.75 g/mol, XLogP of 7.30, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate is sourced from PubChem (CID 59960658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).