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

C28H29N3O — CID 70108694

IUPAC1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)c1c(-c3ccc4ccccc4c3)n(C)c3ccccc13)C2
InChIInChI=1S/C28H29N3O/c1-30-22-13-14-23(30)17-21(16-22)29-28(32)26-24-9-5-6-10-25(24)31(2)27(26)20-12-11-18-7-3-4-8-19(18)15-20/h3-12,15,21-23H,13-14,16-17H2,1-2H3,(H,29,32)/t21?,22-,23+
InChIKeyXBFPFYPHLCUACN-NOTZXAQLSA-N
MW423.56 g/mol
LogP5.35
Rot. Bonds3

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

1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide (PubChem CID 70108694) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide
PubChem CID70108694
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)c1c(-c3ccc4ccccc4c3)n(C)c3ccccc13)C2
InChIInChI=1S/C28H29N3O/c1-30-22-13-14-23(30)17-21(16-22)29-28(32)26-24-9-5-6-10-25(24)31(2)27(26)20-12-11-18-7-3-4-8-19(18)15-20/h3-12,15,21-23H,13-14,16-17H2,1-2H3,(H,29,32)/t21?,22-,23+
InChIKeyXBFPFYPHLCUACN-NOTZXAQLSA-N
XLogP5.35
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-naphthalen-2-ylindole-3-carboxamide?
The IUPAC name of 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide (CID 70108694) is 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide is CN1[C@@H]2CC[C@H]1CC(NC(=O)c1c(-c3ccc4ccccc4c3)n(C)c3ccccc13)C2.
What is the InChIKey of 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide?
The InChIKey is XBFPFYPHLCUACN-NOTZXAQLSA-N. The full InChI is InChI=1S/C28H29N3O/c1-30-22-13-14-23(30)17-21(16-22)29-28(32)26-24-9-5-6-10-25(24)31(2)27(26)20-12-11-18-7-3-4-8-19(18)15-20/h3-12,15,21-23H,13-14,16-17H2,1-2H3,(H,29,32)/t21?,22-,23+.
What are the key properties of 1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide?
1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-naphthalen-2-ylindole-3-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-naphthalen-2-ylindole-3-carboxamide is sourced from PubChem (CID 70108694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).