11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22N4O5 — CID 171152676

IUPAC11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2c(ccn2CC(=O)N2CC3CC(C2)c2ccc([N+](=O)[O-])c(=O)n2C3)c1
InChIInChI=1S/C22H22N4O5/c1-31-17-2-3-18-15(9-17)6-7-23(18)13-21(27)24-10-14-8-16(12-24)19-4-5-20(26(29)30)22(28)25(19)11-14/h2-7,9,14,16H,8,10-13H2,1H3
InChIKeyZMOMVYVQXWCOSC-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.37
Rot. Bonds4

About 11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171152676) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171152676
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2c(ccn2CC(=O)N2CC3CC(C2)c2ccc([N+](=O)[O-])c(=O)n2C3)c1
InChIInChI=1S/C22H22N4O5/c1-31-17-2-3-18-15(9-17)6-7-23(18)13-21(27)24-10-14-8-16(12-24)19-4-5-20(26(29)30)22(28)25(19)11-14/h2-7,9,14,16H,8,10-13H2,1H3
InChIKeyZMOMVYVQXWCOSC-UHFFFAOYSA-N
XLogP2.37
TPSA99.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429939
(1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429521
11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152689
(1R,9S)-11-[3-(3,4-dimethoxyphenyl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 127254034
11-[3-(5-methoxyindol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163076978
3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 171157268
(1S,9S)-11-acetyl-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154811299
(1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135639880
(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 125429058
11-[2-(4-nitroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 118985799
(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,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125427753

Frequently Asked Questions

What is the IUPAC name of 11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171152676) is 11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc2c(ccn2CC(=O)N2CC3CC(C2)c2ccc([N+](=O)[O-])c(=O)n2C3)c1.
What is the InChIKey of 11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZMOMVYVQXWCOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-31-17-2-3-18-15(9-17)6-7-23(18)13-21(27)24-10-14-8-16(12-24)19-4-5-20(26(29)30)22(28)25(19)11-14/h2-7,9,14,16H,8,10-13H2,1H3.
What are the key properties of 11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 422.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171152676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).