1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride

C22H26ClN3OS — CID 70108700

IUPAC1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)c1c(-c3cccs3)n(C)c3ccccc13)C2.Cl
InChIInChI=1S/C22H25N3OS.ClH/c1-24-15-9-10-16(24)13-14(12-15)23-22(26)20-17-6-3-4-7-18(17)25(2)21(20)19-8-5-11-27-19;/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,23,26);1H/t14?,15-,16+;
InChIKeyLAXVYZJCGODVKV-XSEGPNBXSA-N
MW415.99 g/mol
LogP4.68
Rot. Bonds3

About 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride

1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride (PubChem CID 70108700) has the molecular formula C22H26ClN3OS and a molecular weight of 415.99 g/mol. Its IUPAC name is 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride
PubChem CID70108700
Molecular FormulaC22H26ClN3OS
Molecular Weight415.99 g/mol
Exact Mass415.15
IUPAC Name1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)c1c(-c3cccs3)n(C)c3ccccc13)C2.Cl
InChIInChI=1S/C22H25N3OS.ClH/c1-24-15-9-10-16(24)13-14(12-15)23-22(26)20-17-6-3-4-7-18(17)25(2)21(20)19-8-5-11-27-19;/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,23,26);1H/t14?,15-,16+;
InChIKeyLAXVYZJCGODVKV-XSEGPNBXSA-N
XLogP4.68
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride?
The IUPAC name of 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride (CID 70108700) is 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride is CN1[C@@H]2CC[C@H]1CC(NC(=O)c1c(-c3cccs3)n(C)c3ccccc13)C2.Cl.
What is the InChIKey of 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride?
The InChIKey is LAXVYZJCGODVKV-XSEGPNBXSA-N. The full InChI is InChI=1S/C22H25N3OS.ClH/c1-24-15-9-10-16(24)13-14(12-15)23-22(26)20-17-6-3-4-7-18(17)25(2)21(20)19-8-5-11-27-19;/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,23,26);1H/t14?,15-,16+;.
What are the key properties of 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride?
1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride has a molecular weight of 415.99 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylindole-3-carboxamide;hydrochloride is sourced from PubChem (CID 70108700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).