11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H24N4O5 — CID 171152689

IUPAC11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cccc2c1ccn2CCC(=O)N1CC2CC(C1)c1ccc([N+](=O)[O-])c(=O)n1C2
InChIInChI=1S/C23H24N4O5/c1-32-21-4-2-3-19-17(21)7-9-24(19)10-8-22(28)25-12-15-11-16(14-25)18-5-6-20(27(30)31)23(29)26(18)13-15/h2-7,9,15-16H,8,10-14H2,1H3
InChIKeyNVFFPSSFPDZDFK-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.76
Rot. Bonds5

About 11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171152689) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171152689
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cccc2c1ccn2CCC(=O)N1CC2CC(C1)c1ccc([N+](=O)[O-])c(=O)n1C2
InChIInChI=1S/C23H24N4O5/c1-32-21-4-2-3-19-17(21)7-9-24(19)10-8-22(28)25-12-15-11-16(14-25)18-5-6-20(27(30)31)23(29)26(18)13-15/h2-7,9,15-16H,8,10-14H2,1H3
InChIKeyNVFFPSSFPDZDFK-UHFFFAOYSA-N
XLogP2.76
TPSA99.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.76
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-[3-(3,4-dimethoxyphenyl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 127254034
9,10-dimethoxy-6-[3-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 171152990
(1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 127253392
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
(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
11-[2-(4-nitroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 118985799
(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-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135639917
11-(1-methylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152702
(1R,9S)-11-(1-methyl-2-oxoquinoline-4-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 155486570
(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

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 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) is 11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cccc2c1ccn2CCC(=O)N1CC2CC(C1)c1ccc([N+](=O)[O-])c(=O)n1C2.
What is the InChIKey of 11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NVFFPSSFPDZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-32-21-4-2-3-19-17(21)7-9-24(19)10-8-22(28)25-12-15-11-16(14-25)18-5-6-20(27(30)31)23(29)26(18)13-15/h2-7,9,15-16H,8,10-14H2,1H3.
What are the key properties of 11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 436.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171152689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).