10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

C26H32N2O — CID 142130560

IUPAC10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESCC1/C=C\C=C/C/C=C(OCCCc2cccc3[nH]c4c(c23)CCNCC4)\C=C/1
InChIInChI=1S/C26H32N2O/c1-20-8-4-2-3-5-11-22(14-13-20)29-19-7-10-21-9-6-12-25-26(21)23-15-17-27-18-16-24(23)28-25/h2-4,6,8-9,11-14,20,27-28H,5,7,10,15-19H2,1H3/b3-2-,8-4-,14-13-,22-11+
InChIKeyLESQAHAPQJTBKV-MJPRWPJISA-N
MW388.56 g/mol
LogP5.40
Rot. Bonds5

About 10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 142130560) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is 10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID142130560
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESCC1/C=C\C=C/C/C=C(OCCCc2cccc3[nH]c4c(c23)CCNCC4)\C=C/1
InChIInChI=1S/C26H32N2O/c1-20-8-4-2-3-5-11-22(14-13-20)29-19-7-10-21-9-6-12-25-26(21)23-15-17-27-18-16-24(23)28-25/h2-4,6,8-9,11-14,20,27-28H,5,7,10,15-19H2,1H3/b3-2-,8-4-,14-13-,22-11+
InChIKeyLESQAHAPQJTBKV-MJPRWPJISA-N
XLogP5.40
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 142130560) is 10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is CC1/C=C\C=C/C/C=C(OCCCc2cccc3[nH]c4c(c23)CCNCC4)\C=C/1.
What is the InChIKey of 10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is LESQAHAPQJTBKV-MJPRWPJISA-N. The full InChI is InChI=1S/C26H32N2O/c1-20-8-4-2-3-5-11-22(14-13-20)29-19-7-10-21-9-6-12-25-26(21)23-15-17-27-18-16-24(23)28-25/h2-4,6,8-9,11-14,20,27-28H,5,7,10,15-19H2,1H3/b3-2-,8-4-,14-13-,22-11+.
What are the key properties of 10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 388.56 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 142130560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).