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

C27H32N2O — CID 10971401

IUPAC2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1ccc(C2=CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)cc1
InChIInChI=1S/C27H32N2O/c1-20-9-11-21(12-10-20)22-13-18-29(19-14-22)17-3-2-15-27-16-5-7-23-6-4-8-24(25(23)27)28-26(27)30/h4,6,8-13H,2-3,5,7,14-19H2,1H3,(H,28,30)
InChIKeyRECHTWDQRNLGLO-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.48
Rot. Bonds6

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

2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 10971401) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is 2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID10971401
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1ccc(C2=CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)cc1
InChIInChI=1S/C27H32N2O/c1-20-9-11-21(12-10-20)22-13-18-29(19-14-22)17-3-2-15-27-16-5-7-23-6-4-8-24(25(23)27)28-26(27)30/h4,6,8-13H,2-3,5,7,14-19H2,1H3,(H,28,30)
InChIKeyRECHTWDQRNLGLO-UHFFFAOYSA-N
XLogP5.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 10971401) is 2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is Cc1ccc(C2=CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)cc1.
What is the InChIKey of 2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is RECHTWDQRNLGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O/c1-20-9-11-21(12-10-20)22-13-18-29(19-14-22)17-3-2-15-27-16-5-7-23-6-4-8-24(25(23)27)28-26(27)30/h4,6,8-13H,2-3,5,7,14-19H2,1H3,(H,28,30).
What are the key properties of 2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 400.57 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 10971401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).