(1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C18H23N3O — CID 133113237

IUPAC(1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1[nH]c2c(CN3[C@@H]4CC[C@H]3CC(=O)NC4)cccc2c1C
InChIInChI=1S/C18H23N3O/c1-11-12(2)20-18-13(4-3-5-16(11)18)10-21-14-6-7-15(21)9-19-17(22)8-14/h3-5,14-15,20H,6-10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
InChIKeySNDWQWDWNZNKMO-LSDHHAIUSA-N
MW297.40 g/mol
LogP2.64
Rot. Bonds2

About (1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 133113237) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID133113237
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1[nH]c2c(CN3[C@@H]4CC[C@H]3CC(=O)NC4)cccc2c1C
InChIInChI=1S/C18H23N3O/c1-11-12(2)20-18-13(4-3-5-16(11)18)10-21-14-6-7-15(21)9-19-17(22)8-14/h3-5,14-15,20H,6-10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
InChIKeySNDWQWDWNZNKMO-LSDHHAIUSA-N
XLogP2.64
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 133113237) is (1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is Cc1[nH]c2c(CN3[C@@H]4CC[C@H]3CC(=O)NC4)cccc2c1C.
What is the InChIKey of (1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is SNDWQWDWNZNKMO-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23N3O/c1-11-12(2)20-18-13(4-3-5-16(11)18)10-21-14-6-7-15(21)9-19-17(22)8-14/h3-5,14-15,20H,6-10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1.
What are the key properties of (1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 297.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 133113237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).