1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one

C48H49N5OS2 — CID 19595488

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN(C(c2cccnc2)c2cccs2)C(c2cccnc2)c2cccs2)c1
InChIInChI=1S/C48H49N5OS2/c1-31-25-32(2)27-35(26-31)44-39(40-28-36(13-18-41(40)51-44)48(3,4)47(54)53-37-14-15-38(53)17-16-37)19-22-52(45(42-11-7-23-55-42)33-9-5-20-49-29-33)46(43-12-8-24-56-43)34-10-6-21-50-30-34/h5-13,18,20-21,23-30,37-38,45-46,51H,14-17,19,22H2,1-4H3
InChIKeyOZRAFHPJSDQATG-UHFFFAOYSA-N
MW776.09 g/mol
LogP11.22
Rot. Bonds12

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one

1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one (PubChem CID 19595488) has the molecular formula C48H49N5OS2 and a molecular weight of 776.09 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one
PubChem CID19595488
Molecular FormulaC48H49N5OS2
Molecular Weight776.09 g/mol
Exact Mass775.34
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN(C(c2cccnc2)c2cccs2)C(c2cccnc2)c2cccs2)c1
InChIInChI=1S/C48H49N5OS2/c1-31-25-32(2)27-35(26-31)44-39(40-28-36(13-18-41(40)51-44)48(3,4)47(54)53-37-14-15-38(53)17-16-37)19-22-52(45(42-11-7-23-55-42)33-9-5-20-49-29-33)46(43-12-8-24-56-43)34-10-6-21-50-30-34/h5-13,18,20-21,23-30,37-38,45-46,51H,14-17,19,22H2,1-4H3
InChIKeyOZRAFHPJSDQATG-UHFFFAOYSA-N
XLogP11.22
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.09
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-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-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one (CID 19595488) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one is Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN(C(c2cccnc2)c2cccs2)C(c2cccnc2)c2cccs2)c1.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one?
The InChIKey is OZRAFHPJSDQATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N5OS2/c1-31-25-32(2)27-35(26-31)44-39(40-28-36(13-18-41(40)51-44)48(3,4)47(54)53-37-14-15-38(53)17-16-37)19-22-52(45(42-11-7-23-55-42)33-9-5-20-49-29-33)46(43-12-8-24-56-43)34-10-6-21-50-30-34/h5-13,18,20-21,23-30,37-38,45-46,51H,14-17,19,22H2,1-4H3.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one?
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one has a molecular weight of 776.09 g/mol, XLogP of 11.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-[2-[bis[pyridin-3-yl(thiophen-2-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 19595488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).