3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole

C26H45N — CID 71043479

IUPAC3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole
SMILESCCCC/C=C\CCCC(CC)C1C2=C(CCC=C2)NC1C(CC)C(C)C
InChIInChI=1S/C26H45N/c1-6-9-10-11-12-13-14-17-21(7-2)25-23-18-15-16-19-24(23)27-26(25)22(8-3)20(4)5/h11-12,15,18,20-22,25-27H,6-10,13-14,16-17,19H2,1-5H3/b12-11-
InChIKeyJOKUBUAGKKRPQI-QXMHVHEDSA-N
MW371.65 g/mol
LogP7.80
Rot. Bonds12

About 3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole

3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole (PubChem CID 71043479) has the molecular formula C26H45N and a molecular weight of 371.65 g/mol. Its IUPAC name is 3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole.

Molecular Properties

Compound Name3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole
PubChem CID71043479
Molecular FormulaC26H45N
Molecular Weight371.65 g/mol
Exact Mass371.36
IUPAC Name3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole
SMILESCCCC/C=C\CCCC(CC)C1C2=C(CCC=C2)NC1C(CC)C(C)C
InChIInChI=1S/C26H45N/c1-6-9-10-11-12-13-14-17-21(7-2)25-23-18-15-16-19-24(23)27-26(25)22(8-3)20(4)5/h11-12,15,18,20-22,25-27H,6-10,13-14,16-17,19H2,1-5H3/b12-11-
InChIKeyJOKUBUAGKKRPQI-QXMHVHEDSA-N
XLogP7.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole?
The IUPAC name of 3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole (CID 71043479) is 3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole.
What is the SMILES notation for 3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole?
The canonical SMILES for 3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole is CCCC/C=C\CCCC(CC)C1C2=C(CCC=C2)NC1C(CC)C(C)C.
What is the InChIKey of 3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole?
The InChIKey is JOKUBUAGKKRPQI-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H45N/c1-6-9-10-11-12-13-14-17-21(7-2)25-23-18-15-16-19-24(23)27-26(25)22(8-3)20(4)5/h11-12,15,18,20-22,25-27H,6-10,13-14,16-17,19H2,1-5H3/b12-11-.
What are the key properties of 3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole?
3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole has a molecular weight of 371.65 g/mol, XLogP of 7.80, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-dodec-7-en-3-yl]-2-(2-methylpentan-3-yl)-2,3,6,7-tetrahydro-1H-indole is sourced from PubChem (CID 71043479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).