4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole

C22H33N — CID 123514591

IUPAC4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole
SMILESCC=CC/C=C/C1=NC2=CC(CC)C(CC)C(CC)=C2C1(C)C
InChIInChI=1S/C22H33N/c1-7-11-12-13-14-20-22(5,6)21-18(10-4)17(9-3)16(8-2)15-19(21)23-20/h7,11,13-17H,8-10,12H2,1-6H3/b11-7?,14-13+
InChIKeyJKLSPDZAUIKCTQ-RZZDSPDXSA-N
MW311.51 g/mol
LogP6.65
Rot. Bonds6

About 4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole

4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole (PubChem CID 123514591) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is 4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole.

Molecular Properties

Compound Name4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole
PubChem CID123514591
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole
SMILESCC=CC/C=C/C1=NC2=CC(CC)C(CC)C(CC)=C2C1(C)C
InChIInChI=1S/C22H33N/c1-7-11-12-13-14-20-22(5,6)21-18(10-4)17(9-3)16(8-2)15-19(21)23-20/h7,11,13-17H,8-10,12H2,1-6H3/b11-7?,14-13+
InChIKeyJKLSPDZAUIKCTQ-RZZDSPDXSA-N
XLogP6.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,2,3-Trimethyl-4-propylcarbazole
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3,4,4-Trimethylcarbazole
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2-(4-Prop-2-enyloct-1-en-4-yl)cyclopenta[b]pyrrole
CID 70231593
12,12-Dimethyl-10,12-dihydroindeno[2,1-b]carbazole
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2-But-2-enyl-2,3,4-trimethylcarbazole
CID 87320214
12-Azapentacyclo[11.8.0.01,6.06,11.016,21]henicosa-2,4,7,9,11,13,15,17,19-nonaene
CID 87426054
4-ethyl-3-[3-(4-ethyl-2,2-dimethyl-4H-carbazol-3-ylidene)prop-1-enyl]-2,2-dimethylcarbazole
CID 87896632
2,4,4-trimethyl-3-[7-(2,4,4-trimethyl-2H-carbazol-3-ylidene)hepta-1,3,5-trienyl]carbazole
CID 87909884
1,1,2-Trimethyl-5,5a-dihydrobenzo[e]indole
CID 88892345
4-Tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine
CID 90837953
4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine
CID 118198532

Frequently Asked Questions

What is the IUPAC name of 4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole?
The IUPAC name of 4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole (CID 123514591) is 4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole.
What is the SMILES notation for 4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole?
The canonical SMILES for 4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole is CC=CC/C=C/C1=NC2=CC(CC)C(CC)C(CC)=C2C1(C)C.
What is the InChIKey of 4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole?
The InChIKey is JKLSPDZAUIKCTQ-RZZDSPDXSA-N. The full InChI is InChI=1S/C22H33N/c1-7-11-12-13-14-20-22(5,6)21-18(10-4)17(9-3)16(8-2)15-19(21)23-20/h7,11,13-17H,8-10,12H2,1-6H3/b11-7?,14-13+.
What are the key properties of 4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole?
4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole has a molecular weight of 311.51 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole is sourced from PubChem (CID 123514591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).