1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one

C31H41N3O — CID 53317952

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
SMILESCCCN[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2ccc(C(C)(C)C(=O)N3C4CCC3CC4)cc12
InChIInChI=1S/C31H41N3O/c1-7-14-32-21(4)28-26-18-23(31(5,6)30(35)34-24-9-10-25(34)12-11-24)8-13-27(26)33-29(28)22-16-19(2)15-20(3)17-22/h8,13,15-18,21,24-25,32-33H,7,9-12,14H2,1-6H3/t21-,24?,25?/m0/s1
InChIKeyCHORXNDLHAFLCJ-ANYOXOOPSA-N
MW471.69 g/mol
LogP6.94
Rot. Bonds7

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one

1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one (PubChem CID 53317952) has the molecular formula C31H41N3O and a molecular weight of 471.69 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
PubChem CID53317952
Molecular FormulaC31H41N3O
Molecular Weight471.69 g/mol
Exact Mass471.32
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
SMILESCCCN[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2ccc(C(C)(C)C(=O)N3C4CCC3CC4)cc12
InChIInChI=1S/C31H41N3O/c1-7-14-32-21(4)28-26-18-23(31(5,6)30(35)34-24-9-10-25(34)12-11-24)8-13-27(26)33-29(28)22-16-19(2)15-20(3)17-22/h8,13,15-18,21,24-25,32-33H,7,9-12,14H2,1-6H3/t21-,24?,25?/m0/s1
InChIKeyCHORXNDLHAFLCJ-ANYOXOOPSA-N
XLogP6.94
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one (CID 53317952) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one is CCCN[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2ccc(C(C)(C)C(=O)N3C4CCC3CC4)cc12.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?
The InChIKey is CHORXNDLHAFLCJ-ANYOXOOPSA-N. The full InChI is InChI=1S/C31H41N3O/c1-7-14-32-21(4)28-26-18-23(31(5,6)30(35)34-24-9-10-25(34)12-11-24)8-13-27(26)33-29(28)22-16-19(2)15-20(3)17-22/h8,13,15-18,21,24-25,32-33H,7,9-12,14H2,1-6H3/t21-,24?,25?/m0/s1.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one has a molecular weight of 471.69 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-(propylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 53317952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).