1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid

C21H29N3O2 — CID 66772104

IUPAC1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid
SMILESCN1C2CCCC1CC(NCCc1cn(C)c3cccc(C(=O)O)c13)C2
InChIInChI=1S/C21H29N3O2/c1-23-13-14(20-18(21(25)26)7-4-8-19(20)23)9-10-22-15-11-16-5-3-6-17(12-15)24(16)2/h4,7-8,13,15-17,22H,3,5-6,9-12H2,1-2H3,(H,25,26)
InChIKeyPEIZZMMMMJNJHJ-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.02
Rot. Bonds5

About 1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid

1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid (PubChem CID 66772104) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid
PubChem CID66772104
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid
SMILESCN1C2CCCC1CC(NCCc1cn(C)c3cccc(C(=O)O)c13)C2
InChIInChI=1S/C21H29N3O2/c1-23-13-14(20-18(21(25)26)7-4-8-19(20)23)9-10-22-15-11-16-5-3-6-17(12-15)24(16)2/h4,7-8,13,15-17,22H,3,5-6,9-12H2,1-2H3,(H,25,26)
InChIKeyPEIZZMMMMJNJHJ-UHFFFAOYSA-N
XLogP3.02
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid (CID 66772104) is 1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid is CN1C2CCCC1CC(NCCc1cn(C)c3cccc(C(=O)O)c13)C2.
What is the InChIKey of 1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid?
The InChIKey is PEIZZMMMMJNJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-23-13-14(20-18(21(25)26)7-4-8-19(20)23)9-10-22-15-11-16-5-3-6-17(12-15)24(16)2/h4,7-8,13,15-17,22H,3,5-6,9-12H2,1-2H3,(H,25,26).
What are the key properties of 1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid?
1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid is sourced from PubChem (CID 66772104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).