1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione

C36H42N4O6 — CID 122206878

IUPAC1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCCCCCCCn2ccc(=O)n(CCCCCCCCN3C(=O)C(=O)c4ccccc43)c2=O)c2ccccc21
InChIInChI=1S/C36H42N4O6/c41-31-21-26-37(22-13-5-1-2-6-14-23-38-29-19-11-9-17-27(29)32(42)34(38)44)36(46)40(31)25-16-8-4-3-7-15-24-39-30-20-12-10-18-28(30)33(43)35(39)45/h9-12,17-21,26H,1-8,13-16,22-25H2
InChIKeyOCROZGPGTQSQCP-UHFFFAOYSA-N
MW626.75 g/mol
LogP5.15
Rot. Bonds18

About 1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione

1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione (PubChem CID 122206878) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is 1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione
PubChem CID122206878
Molecular FormulaC36H42N4O6
Molecular Weight626.75 g/mol
Exact Mass626.31
IUPAC Name1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCCCCCCCn2ccc(=O)n(CCCCCCCCN3C(=O)C(=O)c4ccccc43)c2=O)c2ccccc21
InChIInChI=1S/C36H42N4O6/c41-31-21-26-37(22-13-5-1-2-6-14-23-38-29-19-11-9-17-27(29)32(42)34(38)44)36(46)40(31)25-16-8-4-3-7-15-24-39-30-20-12-10-18-28(30)33(43)35(39)45/h9-12,17-21,26H,1-8,13-16,22-25H2
InChIKeyOCROZGPGTQSQCP-UHFFFAOYSA-N
XLogP5.15
TPSA118.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione?
The IUPAC name of 1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione (CID 122206878) is 1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione.
What is the SMILES notation for 1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione?
The canonical SMILES for 1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione is O=C1C(=O)N(CCCCCCCCn2ccc(=O)n(CCCCCCCCN3C(=O)C(=O)c4ccccc43)c2=O)c2ccccc21.
What is the InChIKey of 1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione?
The InChIKey is OCROZGPGTQSQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O6/c41-31-21-26-37(22-13-5-1-2-6-14-23-38-29-19-11-9-17-27(29)32(42)34(38)44)36(46)40(31)25-16-8-4-3-7-15-24-39-30-20-12-10-18-28(30)33(43)35(39)45/h9-12,17-21,26H,1-8,13-16,22-25H2.
What are the key properties of 1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione?
1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione has a molecular weight of 626.75 g/mol, XLogP of 5.15, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-[8-(2,3-dioxoindol-1-yl)octyl]-2,4-dioxopyrimidin-1-yl]octyl]indole-2,3-dione is sourced from PubChem (CID 122206878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).