1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C34H38N4O4 — CID 54580817

IUPAC1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCC1)c1cn(CCCCCCn2cc(C(=O)C(=O)N3CCCC3)c3ccccc32)c2ccccc12
InChIInChI=1S/C34H38N4O4/c39-31(33(41)35-17-9-10-18-35)27-23-37(29-15-5-3-13-25(27)29)21-7-1-2-8-22-38-24-28(26-14-4-6-16-30(26)38)32(40)34(42)36-19-11-12-20-36/h3-6,13-16,23-24H,1-2,7-12,17-22H2
InChIKeyXLINOMUQRNXCOK-UHFFFAOYSA-N
MW566.70 g/mol
LogP5.47
Rot. Bonds11

About 1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 54580817) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID54580817
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCC1)c1cn(CCCCCCn2cc(C(=O)C(=O)N3CCCC3)c3ccccc32)c2ccccc12
InChIInChI=1S/C34H38N4O4/c39-31(33(41)35-17-9-10-18-35)27-23-37(29-15-5-3-13-25(27)29)21-7-1-2-8-22-38-24-28(26-14-4-6-16-30(26)38)32(40)34(42)36-19-11-12-20-36/h3-6,13-16,23-24H,1-2,7-12,17-22H2
InChIKeyXLINOMUQRNXCOK-UHFFFAOYSA-N
XLogP5.47
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]butyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 53248812
1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione
CID 506420
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]ethane-1,2-dione
CID 18562384
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione
CID 24891905
N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]acetamide
CID 97465954
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
ethyl 4-[2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 41429456
N,N-diethyl-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7066716
N,N-diethyl-2-[3-[2-oxo-2-(4-phenylpiperazin-1-yl)acetyl]indol-1-yl]acetamide
CID 18562277
1-(2-methylpiperidin-1-yl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]ethane-1,2-dione
CID 18562371
1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173159

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 54580817) is 1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is O=C(C(=O)N1CCCC1)c1cn(CCCCCCn2cc(C(=O)C(=O)N3CCCC3)c3ccccc32)c2ccccc12.
What is the InChIKey of 1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is XLINOMUQRNXCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c39-31(33(41)35-17-9-10-18-35)27-23-37(29-15-5-3-13-25(27)29)21-7-1-2-8-22-38-24-28(26-14-4-6-16-30(26)38)32(40)34(42)36-19-11-12-20-36/h3-6,13-16,23-24H,1-2,7-12,17-22H2.
What are the key properties of 1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 566.70 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 54580817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).