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

C21H22N2O4 — CID 5329167

IUPAC3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
InChIInChI=1S/C21H22N2O4/c1-27-12-6-7-15-16(21(26)23-18(15)10-12)11-19-14(8-9-20(24)25)13-4-2-3-5-17(13)22-19/h6-7,10-11,22H,2-5,8-9H2,1H3,(H,23,26)(H,24,25)/b16-11-
InChIKeyQKVUBIOLQLJVKI-WJDWOHSUSA-N
MW366.42 g/mol
LogP3.41
Rot. Bonds5

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

3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (PubChem CID 5329167) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
PubChem CID5329167
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
InChIInChI=1S/C21H22N2O4/c1-27-12-6-7-15-16(21(26)23-18(15)10-12)11-19-14(8-9-20(24)25)13-4-2-3-5-17(13)22-19/h6-7,10-11,22H,2-5,8-9H2,1H3,(H,23,26)(H,24,25)/b16-11-
InChIKeyQKVUBIOLQLJVKI-WJDWOHSUSA-N
XLogP3.41
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-(6-methoxy-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)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (CID 5329167) is 3-[2-[(Z)-(6-methoxy-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)-(6-methoxy-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)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid is COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2.
What is the InChIKey of 3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
The InChIKey is QKVUBIOLQLJVKI-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-27-12-6-7-15-16(21(26)23-18(15)10-12)11-19-14(8-9-20(24)25)13-4-2-3-5-17(13)22-19/h6-7,10-11,22H,2-5,8-9H2,1H3,(H,23,26)(H,24,25)/b16-11-.
What are the key properties of 3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid has a molecular weight of 366.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 5329167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).