1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione

C21H19N3O3 — CID 7117276

IUPAC1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19N3O3/c25-19-7-3-6-18-14-8-13(11-24(18)19)10-23(12-14)21(27)20(26)16-9-22-17-5-2-1-4-15(16)17/h1-7,9,13-14,22H,8,10-12H2/t13-,14+/m1/s1
InChIKeyBDYVZZSVZPMXQS-KGLIPLIRSA-N
MW361.40 g/mol
LogP2.16
Rot. Bonds2

About 1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione

1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione (PubChem CID 7117276) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione
PubChem CID7117276
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19N3O3/c25-19-7-3-6-18-14-8-13(11-24(18)19)10-23(12-14)21(27)20(26)16-9-22-17-5-2-1-4-15(16)17/h1-7,9,13-14,22H,8,10-12H2/t13-,14+/m1/s1
InChIKeyBDYVZZSVZPMXQS-KGLIPLIRSA-N
XLogP2.16
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione with MolForge

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Related Compounds

(1S,9R)-11-(1H-indole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 51896488
(1R,9S)-11-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6353643
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370
(2S)-2-(1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98139860
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091
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
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7117259
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
(1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982725
3-(1H-indol-3-yl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]propanamide
CID 163072056
[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
CID 44661639
trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid
CID 98114629

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione?
The IUPAC name of 1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione (CID 7117276) is 1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione is O=C(C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione?
The InChIKey is BDYVZZSVZPMXQS-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-19-7-3-6-18-14-8-13(11-24(18)19)10-23(12-14)21(27)20(26)16-9-22-17-5-2-1-4-15(16)17/h1-7,9,13-14,22H,8,10-12H2/t13-,14+/m1/s1.
What are the key properties of 1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione?
1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione has a molecular weight of 361.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione is sourced from PubChem (CID 7117276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).