methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate

C24H21N3O4 — CID 67980358

IUPACmethyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate
SMILESCOC(=O)CCc1cccc2c([C@H]3C(=O)NC(=O)[C@@H]3c3c[nH]c4ccccc34)c[nH]c12
InChIInChI=1S/C24H21N3O4/c1-31-19(28)10-9-13-5-4-7-15-17(12-26-22(13)15)21-20(23(29)27-24(21)30)16-11-25-18-8-3-2-6-14(16)18/h2-8,11-12,20-21,25-26H,9-10H2,1H3,(H,27,29,30)/t20-,21-/m1/s1
InChIKeyJJOZUCNIZSCWRQ-NHCUHLMSSA-N
MW415.45 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate

methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate (PubChem CID 67980358) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate
PubChem CID67980358
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Namemethyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate
SMILESCOC(=O)CCc1cccc2c([C@H]3C(=O)NC(=O)[C@@H]3c3c[nH]c4ccccc34)c[nH]c12
InChIInChI=1S/C24H21N3O4/c1-31-19(28)10-9-13-5-4-7-15-17(12-26-22(13)15)21-20(23(29)27-24(21)30)16-11-25-18-8-3-2-6-14(16)18/h2-8,11-12,20-21,25-26H,9-10H2,1H3,(H,27,29,30)/t20-,21-/m1/s1
InChIKeyJJOZUCNIZSCWRQ-NHCUHLMSSA-N
XLogP3.28
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate?
The IUPAC name of methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate (CID 67980358) is methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate is COC(=O)CCc1cccc2c([C@H]3C(=O)NC(=O)[C@@H]3c3c[nH]c4ccccc34)c[nH]c12.
What is the InChIKey of methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate?
The InChIKey is JJOZUCNIZSCWRQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-31-19(28)10-9-13-5-4-7-15-17(12-26-22(13)15)21-20(23(29)27-24(21)30)16-11-25-18-8-3-2-6-14(16)18/h2-8,11-12,20-21,25-26H,9-10H2,1H3,(H,27,29,30)/t20-,21-/m1/s1.
What are the key properties of methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate?
methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate has a molecular weight of 415.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(3S,4S)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-7-yl]propanoate is sourced from PubChem (CID 67980358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).