6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C27H32N2O2 — CID 10938620

IUPAC6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCOc1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2
InChIInChI=1S/C27H32N2O2/c1-31-24-12-11-23-25-22(24)10-7-16-27(25,26(30)28-23)15-5-6-17-29-18-13-21(14-19-29)20-8-3-2-4-9-20/h2-4,8-9,11-13H,5-7,10,14-19H2,1H3,(H,28,30)
InChIKeyNQOHJWWGDGNCFS-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.18
Rot. Bonds7

About 6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 10938620) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID10938620
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCOc1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2
InChIInChI=1S/C27H32N2O2/c1-31-24-12-11-23-25-22(24)10-7-16-27(25,26(30)28-23)15-5-6-17-29-18-13-21(14-19-29)20-8-3-2-4-9-20/h2-4,8-9,11-13H,5-7,10,14-19H2,1H3,(H,28,30)
InChIKeyNQOHJWWGDGNCFS-UHFFFAOYSA-N
XLogP5.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 10938620) is 6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is COc1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2.
What is the InChIKey of 6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is NQOHJWWGDGNCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-31-24-12-11-23-25-22(24)10-7-16-27(25,26(30)28-23)15-5-6-17-29-18-13-21(14-19-29)20-8-3-2-4-9-20/h2-4,8-9,11-13H,5-7,10,14-19H2,1H3,(H,28,30).
What are the key properties of 6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 416.57 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 10938620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).