[(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate

C42H32N4O7 — CID 54310956

IUPAC[(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate
SMILESCn1cc(C2=C(c3cn([C@H]4C[C@H](OC(=O)c5ccccc5)C[C@@H](CN5C(=O)c6ccccc6C5=O)O4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C42H32N4O7/c1-44-22-31(27-13-7-9-17-33(27)44)36-37(39(48)43-38(36)47)32-23-45(34-18-10-8-14-28(32)34)35-20-25(53-42(51)24-11-3-2-4-12-24)19-26(52-35)21-46-40(49)29-15-5-6-16-30(29)41(46)50/h2-18,22-23,25-26,35H,19-21H2,1H3,(H,43,47,48)/t25-,26+,35-/m1/s1
InChIKeySKVLDHWXLGOBNO-USUMGCFOSA-N
MW704.74 g/mol
LogP5.90
Rot. Bonds7

About [(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate

[(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate (PubChem CID 54310956) has the molecular formula C42H32N4O7 and a molecular weight of 704.74 g/mol. Its IUPAC name is [(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate
PubChem CID54310956
Molecular FormulaC42H32N4O7
Molecular Weight704.74 g/mol
Exact Mass704.23
IUPAC Name[(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate
SMILESCn1cc(C2=C(c3cn([C@H]4C[C@H](OC(=O)c5ccccc5)C[C@@H](CN5C(=O)c6ccccc6C5=O)O4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C42H32N4O7/c1-44-22-31(27-13-7-9-17-33(27)44)36-37(39(48)43-38(36)47)32-23-45(34-18-10-8-14-28(32)34)35-20-25(53-42(51)24-11-3-2-4-12-24)19-26(52-35)21-46-40(49)29-15-5-6-16-30(29)41(46)50/h2-18,22-23,25-26,35H,19-21H2,1H3,(H,43,47,48)/t25-,26+,35-/m1/s1
InChIKeySKVLDHWXLGOBNO-USUMGCFOSA-N
XLogP5.90
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.74
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate?
The IUPAC name of [(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate (CID 54310956) is [(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate.
What is the SMILES notation for [(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate?
The canonical SMILES for [(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate is Cn1cc(C2=C(c3cn([C@H]4C[C@H](OC(=O)c5ccccc5)C[C@@H](CN5C(=O)c6ccccc6C5=O)O4)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of [(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate?
The InChIKey is SKVLDHWXLGOBNO-USUMGCFOSA-N. The full InChI is InChI=1S/C42H32N4O7/c1-44-22-31(27-13-7-9-17-33(27)44)36-37(39(48)43-38(36)47)32-23-45(34-18-10-8-14-28(32)34)35-20-25(53-42(51)24-11-3-2-4-12-24)19-26(52-35)21-46-40(49)29-15-5-6-16-30(29)41(46)50/h2-18,22-23,25-26,35H,19-21H2,1H3,(H,43,47,48)/t25-,26+,35-/m1/s1.
What are the key properties of [(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate?
[(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate has a molecular weight of 704.74 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-6-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]oxan-4-yl] benzoate is sourced from PubChem (CID 54310956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).