(1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H20BrN3O2 — CID 75366512

IUPAC(1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(Cn1ccc2c(Br)cccc21)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H20BrN3O2/c22-17-3-1-5-19-16(17)7-8-23(19)13-21(27)24-10-14-9-15(12-24)18-4-2-6-20(26)25(18)11-14/h1-8,14-15H,9-13H2/t14-,15-/m0/s1
InChIKeySDFBNYCBIHCRDD-GJZGRUSLSA-N
MW426.31 g/mol
LogP3.21
Rot. Bonds2

About (1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 75366512) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is (1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID75366512
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name(1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(Cn1ccc2c(Br)cccc21)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H20BrN3O2/c22-17-3-1-5-19-16(17)7-8-23(19)13-21(27)24-10-14-9-15(12-24)18-4-2-6-20(26)25(18)11-14/h1-8,14-15H,9-13H2/t14-,15-/m0/s1
InChIKeySDFBNYCBIHCRDD-GJZGRUSLSA-N
XLogP3.21
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9S)-11-[2-(4-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99999053
11-[2-(4-nitroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 118985799
11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 123132709
(1S,9S)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98206211
(1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 110205984
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
N-[1-[2-[5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 163159094
1-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethane-1,2-dione
CID 43957346
(1R,9R)-11-[2-(2-phenylindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163025520
(9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163121941
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 75366512) is (1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(Cn1ccc2c(Br)cccc21)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SDFBNYCBIHCRDD-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c22-17-3-1-5-19-16(17)7-8-23(19)13-21(27)24-10-14-9-15(12-24)18-4-2-6-20(26)25(18)11-14/h1-8,14-15H,9-13H2/t14-,15-/m0/s1.
What are the key properties of (1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 426.31 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 75366512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).