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

C29H33N3O — CID 44535484

IUPAC2a-[4-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1[nH]c2ccccc2c1C1=CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C29H33N3O/c1-20-26(23-10-2-3-11-24(23)30-20)21-13-18-32(19-14-21)17-5-4-15-29-16-7-9-22-8-6-12-25(27(22)29)31-28(29)33/h2-3,6,8,10-13,30H,4-5,7,9,14-19H2,1H3,(H,31,33)
InChIKeyYCFIVMIIZTVCMP-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.96
Rot. Bonds6

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

2a-[4-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 44535484) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is 2a-[4-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID44535484
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC Name2a-[4-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1[nH]c2ccccc2c1C1=CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C29H33N3O/c1-20-26(23-10-2-3-11-24(23)30-20)21-13-18-32(19-14-21)17-5-4-15-29-16-7-9-22-8-6-12-25(27(22)29)31-28(29)33/h2-3,6,8,10-13,30H,4-5,7,9,14-19H2,1H3,(H,31,33)
InChIKeyYCFIVMIIZTVCMP-UHFFFAOYSA-N
XLogP5.96
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
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-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 44535484) is 2a-[4-[4-(2-methyl-1H-indol-3-yl)-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-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is Cc1[nH]c2ccccc2c1C1=CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1.
What is the InChIKey of 2a-[4-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is YCFIVMIIZTVCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c1-20-26(23-10-2-3-11-24(23)30-20)21-13-18-32(19-14-21)17-5-4-15-29-16-7-9-22-8-6-12-25(27(22)29)31-28(29)33/h2-3,6,8,10-13,30H,4-5,7,9,14-19H2,1H3,(H,31,33).
What are the key properties of 2a-[4-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 439.60 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 44535484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).