1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one

C50H80N2O2 — CID 144558488

IUPAC1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C(C2C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(C)ccc32)c2ccc(C)cc21
InChIInChI=1S/C50H80N2O2/c1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)37-51-45-35-39(5)31-33-43(45)47(49(51)53)48-44-34-32-40(6)36-46(44)52(50(48)54)38-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h31-36,41-42,47-48H,7-30,37-38H2,1-6H3
InChIKeyHBFZUWCWIVVOLG-UHFFFAOYSA-N
MW741.20 g/mol
LogP14.54
Rot. Bonds29

About 1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one

1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one (PubChem CID 144558488) has the molecular formula C50H80N2O2 and a molecular weight of 741.20 g/mol. Its IUPAC name is 1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one.

Molecular Properties

Compound Name1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one
PubChem CID144558488
Molecular FormulaC50H80N2O2
Molecular Weight741.20 g/mol
Exact Mass740.62
IUPAC Name1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C(C2C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(C)ccc32)c2ccc(C)cc21
InChIInChI=1S/C50H80N2O2/c1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)37-51-45-35-39(5)31-33-43(45)47(49(51)53)48-44-34-32-40(6)36-46(44)52(50(48)54)38-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h31-36,41-42,47-48H,7-30,37-38H2,1-6H3
InChIKeyHBFZUWCWIVVOLG-UHFFFAOYSA-N
XLogP14.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.20
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 67952901
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CID 101499926
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Frequently Asked Questions

What is the IUPAC name of 1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one?
The IUPAC name of 1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one (CID 144558488) is 1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one.
What is the SMILES notation for 1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one?
The canonical SMILES for 1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one is CCCCCCCCC(CCCCCC)CN1C(=O)C(C2C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(C)ccc32)c2ccc(C)cc21.
What is the InChIKey of 1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one?
The InChIKey is HBFZUWCWIVVOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80N2O2/c1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)37-51-45-35-39(5)31-33-43(45)47(49(51)53)48-44-34-32-40(6)36-46(44)52(50(48)54)38-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h31-36,41-42,47-48H,7-30,37-38H2,1-6H3.
What are the key properties of 1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one?
1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one has a molecular weight of 741.20 g/mol, XLogP of 14.54, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-methyl-2-oxo-3H-indol-3-yl]-6-methyl-3H-indol-2-one is sourced from PubChem (CID 144558488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).