(1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H27N3O3 — CID 125427753

IUPAC(1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1ccc2c(ccn2CC(=O)N2C[C@H]3C[C@@H](C2)[C@H]2CCCC(=O)N2C3)c1
InChIInChI=1S/C22H27N3O3/c1-28-18-5-6-19-16(10-18)7-8-23(19)14-22(27)24-11-15-9-17(13-24)20-3-2-4-21(26)25(20)12-15/h5-8,10,15,17,20H,2-4,9,11-14H2,1H3/t15-,17+,20-/m1/s1
InChIKeyFRSPJVMAACSFTK-OXFYSEKESA-N
MW381.48 g/mol
LogP2.51
Rot. Bonds3

About (1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 125427753) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID125427753
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1ccc2c(ccn2CC(=O)N2C[C@H]3C[C@@H](C2)[C@H]2CCCC(=O)N2C3)c1
InChIInChI=1S/C22H27N3O3/c1-28-18-5-6-19-16(10-18)7-8-23(19)14-22(27)24-11-15-9-17(13-24)20-3-2-4-21(26)25(20)12-15/h5-8,10,15,17,20H,2-4,9,11-14H2,1H3/t15-,17+,20-/m1/s1
InChIKeyFRSPJVMAACSFTK-OXFYSEKESA-N
XLogP2.51
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 125427753) is (1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1ccc2c(ccn2CC(=O)N2C[C@H]3C[C@@H](C2)[C@H]2CCCC(=O)N2C3)c1.
What is the InChIKey of (1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is FRSPJVMAACSFTK-OXFYSEKESA-N. The full InChI is InChI=1S/C22H27N3O3/c1-28-18-5-6-19-16(10-18)7-8-23(19)14-22(27)24-11-15-9-17(13-24)20-3-2-4-21(26)25(20)12-15/h5-8,10,15,17,20H,2-4,9,11-14H2,1H3/t15-,17+,20-/m1/s1.
What are the key properties of (1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 381.48 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 125427753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).