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

C20H20N2O3 — CID 5329163

IUPAC3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1CCCC2
InChIInChI=1S/C20H20N2O3/c23-19(24)10-9-14-12-5-1-3-7-16(12)21-18(14)11-15-13-6-2-4-8-17(13)22-20(15)25/h2,4,6,8,11,21H,1,3,5,7,9-10H2,(H,22,25)(H,23,24)/b15-11-
InChIKeyNPNOMACTPXEJJY-PTNGSMBKSA-N
MW336.39 g/mol
LogP3.40
Rot. Bonds4

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

3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (PubChem CID 5329163) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
PubChem CID5329163
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1CCCC2
InChIInChI=1S/C20H20N2O3/c23-19(24)10-9-14-12-5-1-3-7-16(12)21-18(14)11-15-13-6-2-4-8-17(13)22-20(15)25/h2,4,6,8,11,21H,1,3,5,7,9-10H2,(H,22,25)(H,23,24)/b15-11-
InChIKeyNPNOMACTPXEJJY-PTNGSMBKSA-N
XLogP3.40
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-(2-oxo-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-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (CID 5329163) is 3-[2-[(Z)-(2-oxo-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-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-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)Nc3ccccc32)[nH]c2c1CCCC2.
What is the InChIKey of 3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
The InChIKey is NPNOMACTPXEJJY-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-19(24)10-9-14-12-5-1-3-7-16(12)21-18(14)11-15-13-6-2-4-8-17(13)22-20(15)25/h2,4,6,8,11,21H,1,3,5,7,9-10H2,(H,22,25)(H,23,24)/b15-11-.
What are the key properties of 3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.40, 4 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-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 5329163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).