3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid

C21H22N2O3 — CID 72651795

IUPAC3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(C=C2C(=O)Nc3ccccc32)[nH]c2c1CCCCC2
InChIInChI=1S/C21H22N2O3/c24-20(25)11-10-15-13-6-2-1-3-8-17(13)22-19(15)12-16-14-7-4-5-9-18(14)23-21(16)26/h4-5,7,9,12,22H,1-3,6,8,10-11H2,(H,23,26)(H,24,25)
InChIKeyQHOXHQWSSJEACS-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.79
Rot. Bonds4

About 3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid

3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid (PubChem CID 72651795) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
PubChem CID72651795
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(C=C2C(=O)Nc3ccccc32)[nH]c2c1CCCCC2
InChIInChI=1S/C21H22N2O3/c24-20(25)11-10-15-13-6-2-1-3-8-17(13)22-19(15)12-16-14-7-4-5-9-18(14)23-21(16)26/h4-5,7,9,12,22H,1-3,6,8,10-11H2,(H,23,26)(H,24,25)
InChIKeyQHOXHQWSSJEACS-UHFFFAOYSA-N
XLogP3.79
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
CID 5329163
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
CID 72651806
2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
CID 57065805
3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid
CID 10609002
3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one
CID 72651848
3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68791797
5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72651797
3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methylidene]-1H-indol-2-one
CID 70338111
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68789962
2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid
CID 85155105
3-[[3,5-dimethyl-4-(3-oxo-3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 69471348
3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 85154128

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid (CID 72651795) is 3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid is O=C(O)CCc1c(C=C2C(=O)Nc3ccccc32)[nH]c2c1CCCCC2.
What is the InChIKey of 3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid?
The InChIKey is QHOXHQWSSJEACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20(25)11-10-15-13-6-2-1-3-8-17(13)22-19(15)12-16-14-7-4-5-9-18(14)23-21(16)26/h4-5,7,9,12,22H,1-3,6,8,10-11H2,(H,23,26)(H,24,25).
What are the key properties of 3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid?
3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid has a molecular weight of 350.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 72651795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).