1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C36H34N4O4 — CID 54586694

IUPAC1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCC1)c1cn(Cc2ccc(Cn3cc(C(=O)C(=O)N4CCCC4)c4ccccc43)cc2)c2ccccc12
InChIInChI=1S/C36H34N4O4/c41-33(35(43)37-17-5-6-18-37)29-23-39(31-11-3-1-9-27(29)31)21-25-13-15-26(16-14-25)22-40-24-30(28-10-2-4-12-32(28)40)34(42)36(44)38-19-7-8-20-38/h1-4,9-16,23-24H,5-8,17-22H2
InChIKeyQTLWNSWDFJPFRD-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.30
Rot. Bonds8

About 1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 54586694) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID54586694
Molecular FormulaC36H34N4O4
Molecular Weight586.69 g/mol
Exact Mass586.26
IUPAC Name1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCC1)c1cn(Cc2ccc(Cn3cc(C(=O)C(=O)N4CCCC4)c4ccccc43)cc2)c2ccccc12
InChIInChI=1S/C36H34N4O4/c41-33(35(43)37-17-5-6-18-37)29-23-39(31-11-3-1-9-27(29)31)21-25-13-15-26(16-14-25)22-40-24-30(28-10-2-4-12-32(28)40)34(42)36(44)38-19-7-8-20-38/h1-4,9-16,23-24H,5-8,17-22H2
InChIKeyQTLWNSWDFJPFRD-UHFFFAOYSA-N
XLogP5.30
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione with MolForge

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Related Compounds

GR 94800
CID 5487475
3-(1-methyl-1H-indol-3-yl)-4-(1-phenyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327658
N-(2,6-dimethylphenyl)-2-(1-methylindol-3-yl)-2-oxoacetamide
CID 5305418
1-(1-Benzylindol-3-yl)-2-morpholin-4-ylethane-1,2-dione
CID 2974537
2-(1-methyl-1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 4918878
3-(1-benzyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327656
1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxamide
CID 5327688
Bz-Ala-Ala-Trp-Phe-Pro-Pro-Nle-NH2
CID 44302816
N,N-dibutyl-2-(1-methyl-2-phenyl-1H-indol-3-yl)-2-oxoacetamide
CID 50994131
N,N-dihexyl-2-(1-methyl-2-phenyl-1H-indol-3-yl)-2-oxoacetamide
CID 50994132
2-(3-Acetyl-indol-1-yl)-N-[2-(1H-indol-3-yl)-ethyl]-acetamide
CID 1095440
1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde
CID 2060018

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 54586694) is 1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is O=C(C(=O)N1CCCC1)c1cn(Cc2ccc(Cn3cc(C(=O)C(=O)N4CCCC4)c4ccccc43)cc2)c2ccccc12.
What is the InChIKey of 1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is QTLWNSWDFJPFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O4/c41-33(35(43)37-17-5-6-18-37)29-23-39(31-11-3-1-9-27(29)31)21-25-13-15-26(16-14-25)22-40-24-30(28-10-2-4-12-32(28)40)34(42)36(44)38-19-7-8-20-38/h1-4,9-16,23-24H,5-8,17-22H2.
What are the key properties of 1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 586.69 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 54586694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).