3,3-didodecylindole

C32H55N — CID 174831369

IUPAC3,3-didodecylindole
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)C=Nc2ccccc21
InChIInChI=1S/C32H55N/c1-3-5-7-9-11-13-15-17-19-23-27-32(29-33-31-26-22-21-25-30(31)32)28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26,29H,3-20,23-24,27-28H2,1-2H3
InChIKeyQIRBSVIBKFSOFT-UHFFFAOYSA-N
MW453.80 g/mol
LogP11.26
Rot. Bonds22

About 3,3-didodecylindole

3,3-didodecylindole (PubChem CID 174831369) has the molecular formula C32H55N and a molecular weight of 453.80 g/mol. Its IUPAC name is 3,3-didodecylindole.

Molecular Properties

Compound Name3,3-didodecylindole
PubChem CID174831369
Molecular FormulaC32H55N
Molecular Weight453.80 g/mol
Exact Mass453.43
IUPAC Name3,3-didodecylindole
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)C=Nc2ccccc21
InChIInChI=1S/C32H55N/c1-3-5-7-9-11-13-15-17-19-23-27-32(29-33-31-26-22-21-25-30(31)32)28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26,29H,3-20,23-24,27-28H2,1-2H3
InChIKeyQIRBSVIBKFSOFT-UHFFFAOYSA-N
XLogP11.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dipentylbenzo[g]indole
CID 174937884
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
3-hydroxy-3-octyl-1H-indol-2-one
CID 83036797
3,3-dipropyl-4H-quinoline
CID 57293485
9,9-dioctylfluorene;2-methylpyrimidine
CID 174872093
2-bromo-9,9-dihexylfluorene
CID 18674600
3-bromo-9,9-dioctylfluorene
CID 139567905
9,9-bis(10-nonylsulfanyldecyl)fluorene
CID 102382728
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887
2-bromo-9-hexyl-9-methylfluorene
CID 141395535
9,9-dibutyl-10H-acridine
CID 22754314

Frequently Asked Questions

What is the IUPAC name of 3,3-didodecylindole?
The IUPAC name of 3,3-didodecylindole (CID 174831369) is 3,3-didodecylindole.
What is the SMILES notation for 3,3-didodecylindole?
The canonical SMILES for 3,3-didodecylindole is CCCCCCCCCCCCC1(CCCCCCCCCCCC)C=Nc2ccccc21.
What is the InChIKey of 3,3-didodecylindole?
The InChIKey is QIRBSVIBKFSOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N/c1-3-5-7-9-11-13-15-17-19-23-27-32(29-33-31-26-22-21-25-30(31)32)28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26,29H,3-20,23-24,27-28H2,1-2H3.
What are the key properties of 3,3-didodecylindole?
3,3-didodecylindole has a molecular weight of 453.80 g/mol, XLogP of 11.26, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-didodecylindole is sourced from PubChem (CID 174831369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).