N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine

C32H45N3 — CID 66787816

IUPACN-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine
SMILESCN1CCCCCCCCCCC2CCC1CC(Nc1ccc(-c3cccc4[nH]ccc34)cc1)C2
InChIInChI=1S/C32H45N3/c1-35-22-9-7-5-3-2-4-6-8-11-25-14-19-29(35)24-28(23-25)34-27-17-15-26(16-18-27)30-12-10-13-32-31(30)20-21-33-32/h10,12-13,15-18,20-21,25,28-29,33-34H,2-9,11,14,19,22-24H2,1H3
InChIKeyMTQAFKYAGPLEJM-UHFFFAOYSA-N
MW471.73 g/mol
LogP8.63
Rot. Bonds3

About N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine

N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine (PubChem CID 66787816) has the molecular formula C32H45N3 and a molecular weight of 471.73 g/mol. Its IUPAC name is N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine.

Molecular Properties

Compound NameN-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine
PubChem CID66787816
Molecular FormulaC32H45N3
Molecular Weight471.73 g/mol
Exact Mass471.36
IUPAC NameN-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine
SMILESCN1CCCCCCCCCCC2CCC1CC(Nc1ccc(-c3cccc4[nH]ccc34)cc1)C2
InChIInChI=1S/C32H45N3/c1-35-22-9-7-5-3-2-4-6-8-11-25-14-19-29(35)24-28(23-25)34-27-17-15-26(16-18-27)30-12-10-13-32-31(30)20-21-33-32/h10,12-13,15-18,20-21,25,28-29,33-34H,2-9,11,14,19,22-24H2,1H3
InChIKeyMTQAFKYAGPLEJM-UHFFFAOYSA-N
XLogP8.63
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine?
The IUPAC name of N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine (CID 66787816) is N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine.
What is the SMILES notation for N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine?
The canonical SMILES for N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine is CN1CCCCCCCCCCC2CCC1CC(Nc1ccc(-c3cccc4[nH]ccc34)cc1)C2.
What is the InChIKey of N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine?
The InChIKey is MTQAFKYAGPLEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3/c1-35-22-9-7-5-3-2-4-6-8-11-25-14-19-29(35)24-28(23-25)34-27-17-15-26(16-18-27)30-12-10-13-32-31(30)20-21-33-32/h10,12-13,15-18,20-21,25,28-29,33-34H,2-9,11,14,19,22-24H2,1H3.
What are the key properties of N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine?
N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine has a molecular weight of 471.73 g/mol, XLogP of 8.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine is sourced from PubChem (CID 66787816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).