5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride

C19H26ClN3O2 — CID 154886061

IUPAC5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride
SMILESCc1ccc2[nH]c(C(=O)O)c(CN3CC[C@@H]4CC[C@H](C3)N4C)c2c1.Cl
InChIInChI=1S/C19H25N3O2.ClH/c1-12-3-6-17-15(9-12)16(18(20-17)19(23)24)11-22-8-7-13-4-5-14(10-22)21(13)2;/h3,6,9,13-14,20H,4-5,7-8,10-11H2,1-2H3,(H,23,24);1H/t13-,14+;/m0./s1
InChIKeyZOTHVWAXXMGZFZ-LMRHVHIWSA-N
MW363.89 g/mol
LogP3.26
Rot. Bonds3

About 5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride

5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride (PubChem CID 154886061) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is 5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride
PubChem CID154886061
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride
SMILESCc1ccc2[nH]c(C(=O)O)c(CN3CC[C@@H]4CC[C@H](C3)N4C)c2c1.Cl
InChIInChI=1S/C19H25N3O2.ClH/c1-12-3-6-17-15(9-12)16(18(20-17)19(23)24)11-22-8-7-13-4-5-14(10-22)21(13)2;/h3,6,9,13-14,20H,4-5,7-8,10-11H2,1-2H3,(H,23,24);1H/t13-,14+;/m0./s1
InChIKeyZOTHVWAXXMGZFZ-LMRHVHIWSA-N
XLogP3.26
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride (CID 154886061) is 5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride is Cc1ccc2[nH]c(C(=O)O)c(CN3CC[C@@H]4CC[C@H](C3)N4C)c2c1.Cl.
What is the InChIKey of 5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride?
The InChIKey is ZOTHVWAXXMGZFZ-LMRHVHIWSA-N. The full InChI is InChI=1S/C19H25N3O2.ClH/c1-12-3-6-17-15(9-12)16(18(20-17)19(23)24)11-22-8-7-13-4-5-14(10-22)21(13)2;/h3,6,9,13-14,20H,4-5,7-8,10-11H2,1-2H3,(H,23,24);1H/t13-,14+;/m0./s1.
What are the key properties of 5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride?
5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride has a molecular weight of 363.89 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 154886061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).