2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone

C22H29N3O2 — CID 91770901

IUPAC2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone
SMILESCCc1cccc2c(C(C)=O)cn(CC(=O)N3[C@@H]4CC[C@H]3CN(C)CC4)c12
InChIInChI=1S/C22H29N3O2/c1-4-16-6-5-7-19-20(15(2)26)13-24(22(16)19)14-21(27)25-17-8-9-18(25)12-23(3)11-10-17/h5-7,13,17-18H,4,8-12,14H2,1-3H3/t17-,18+/m1/s1
InChIKeyITIRTMMDTPVCTE-MSOLQXFVSA-N
MW367.49 g/mol
LogP3.10
Rot. Bonds4

About 2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone

2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone (PubChem CID 91770901) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone
PubChem CID91770901
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone
SMILESCCc1cccc2c(C(C)=O)cn(CC(=O)N3[C@@H]4CC[C@H]3CN(C)CC4)c12
InChIInChI=1S/C22H29N3O2/c1-4-16-6-5-7-19-20(15(2)26)13-24(22(16)19)14-21(27)25-17-8-9-18(25)12-23(3)11-10-17/h5-7,13,17-18H,4,8-12,14H2,1-3H3/t17-,18+/m1/s1
InChIKeyITIRTMMDTPVCTE-MSOLQXFVSA-N
XLogP3.10
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone?
The IUPAC name of 2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone (CID 91770901) is 2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone.
What is the SMILES notation for 2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone?
The canonical SMILES for 2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone is CCc1cccc2c(C(C)=O)cn(CC(=O)N3[C@@H]4CC[C@H]3CN(C)CC4)c12.
What is the InChIKey of 2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone?
The InChIKey is ITIRTMMDTPVCTE-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-4-16-6-5-7-19-20(15(2)26)13-24(22(16)19)14-21(27)25-17-8-9-18(25)12-23(3)11-10-17/h5-7,13,17-18H,4,8-12,14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone?
2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone has a molecular weight of 367.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-7-ethylindol-1-yl)-1-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone is sourced from PubChem (CID 91770901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).