3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid

C26H24N2O3 — CID 5329168

IUPAC3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)[nH]c2c1CCCC2
InChIInChI=1S/C26H24N2O3/c29-25(30)13-12-19-18-8-4-5-9-22(18)27-24(19)15-21-20-11-10-17(14-23(20)28-26(21)31)16-6-2-1-3-7-16/h1-3,6-7,10-11,14-15,27H,4-5,8-9,12-13H2,(H,28,31)(H,29,30)/b21-15-
InChIKeyNQIZOXPPUYQOQV-QNGOZBTKSA-N
MW412.49 g/mol
LogP5.07
Rot. Bonds5

About 3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid

3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (PubChem CID 5329168) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
PubChem CID5329168
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)[nH]c2c1CCCC2
InChIInChI=1S/C26H24N2O3/c29-25(30)13-12-19-18-8-4-5-9-22(18)27-24(19)15-21-20-11-10-17(14-23(20)28-26(21)31)16-6-2-1-3-7-16/h1-3,6-7,10-11,14-15,27H,4-5,8-9,12-13H2,(H,28,31)(H,29,30)/b21-15-
InChIKeyNQIZOXPPUYQOQV-QNGOZBTKSA-N
XLogP5.07
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.07
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

Orantinib
CID 5329099
Su5402
CID 5289418
Indolin-2-one deriv. 9b
CID 5329164
3-Substituted indolin-2-one 9a
CID 5329134
3-Substituted indolin-2-one 11a
CID 5329138
3-Substituted indolin-2-one 11e
CID 5329142
3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 5329146
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
Indolin-2-one deriv. 9a
CID 5329163
Indolin-2-one deriv. 9g
CID 5329169
Indolin-2-one deriv. 9h
CID 5329170
Indolin-2-one deriv. 9i
CID 5329171

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (CID 5329168) is 3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid is O=C(O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)[nH]c2c1CCCC2.
What is the InChIKey of 3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
The InChIKey is NQIZOXPPUYQOQV-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H24N2O3/c29-25(30)13-12-19-18-8-4-5-9-22(18)27-24(19)15-21-20-11-10-17(14-23(20)28-26(21)31)16-6-2-1-3-7-16/h1-3,6-7,10-11,14-15,27H,4-5,8-9,12-13H2,(H,28,31)(H,29,30)/b21-15-.
What are the key properties of 3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid has a molecular weight of 412.49 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 5329168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).