[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone

C31H40N2O2 — CID 58708097

IUPAC[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)N2CCc3cc(C(=O)N4CCC[C@H]5CCCC[C@H]54)ccc32)cc1
InChIInChI=1S/C31H40N2O2/c1-2-3-4-5-9-23-13-15-25(16-14-23)30(34)33-21-19-26-22-27(17-18-29(26)33)31(35)32-20-8-11-24-10-6-7-12-28(24)32/h13-18,22,24,28H,2-12,19-21H2,1H3/t24-,28-/m1/s1
InChIKeyMTBQMCRBQYCOKK-UFHPHHKVSA-N
MW472.67 g/mol
LogP6.81
Rot. Bonds7

About [5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone

[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone (PubChem CID 58708097) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is [5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone.

Molecular Properties

Compound Name[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone
PubChem CID58708097
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Name[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)N2CCc3cc(C(=O)N4CCC[C@H]5CCCC[C@H]54)ccc32)cc1
InChIInChI=1S/C31H40N2O2/c1-2-3-4-5-9-23-13-15-25(16-14-23)30(34)33-21-19-26-22-27(17-18-29(26)33)31(35)32-20-8-11-24-10-6-7-12-28(24)32/h13-18,22,24,28H,2-12,19-21H2,1H3/t24-,28-/m1/s1
InChIKeyMTBQMCRBQYCOKK-UFHPHHKVSA-N
XLogP6.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone?
The IUPAC name of [5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone (CID 58708097) is [5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone.
What is the SMILES notation for [5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone?
The canonical SMILES for [5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone is CCCCCCc1ccc(C(=O)N2CCc3cc(C(=O)N4CCC[C@H]5CCCC[C@H]54)ccc32)cc1.
What is the InChIKey of [5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone?
The InChIKey is MTBQMCRBQYCOKK-UFHPHHKVSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-2-3-4-5-9-23-13-15-25(16-14-23)30(34)33-21-19-26-22-27(17-18-29(26)33)31(35)32-20-8-11-24-10-6-7-12-28(24)32/h13-18,22,24,28H,2-12,19-21H2,1H3/t24-,28-/m1/s1.
What are the key properties of [5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone?
[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone has a molecular weight of 472.67 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone is sourced from PubChem (CID 58708097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).