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

C20H19BrN2O3 — CID 5329164

IUPAC3-[2-[(Z)-(5-bromo-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)Nc3ccc(Br)cc32)[nH]c2c1CCCC2
InChIInChI=1S/C20H19BrN2O3/c21-11-5-7-17-14(9-11)15(20(26)23-17)10-18-13(6-8-19(24)25)12-3-1-2-4-16(12)22-18/h5,7,9-10,22H,1-4,6,8H2,(H,23,26)(H,24,25)/b15-10-
InChIKeyOICXIBPVOXVRBW-GDNBJRDFSA-N
MW415.29 g/mol
LogP4.17
Rot. Bonds4

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

3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (PubChem CID 5329164) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
PubChem CID5329164
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name3-[2-[(Z)-(5-bromo-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)Nc3ccc(Br)cc32)[nH]c2c1CCCC2
InChIInChI=1S/C20H19BrN2O3/c21-11-5-7-17-14(9-11)15(20(26)23-17)10-18-13(6-8-19(24)25)12-3-1-2-4-16(12)22-18/h5,7,9-10,22H,1-4,6,8H2,(H,23,26)(H,24,25)/b15-10-
InChIKeyOICXIBPVOXVRBW-GDNBJRDFSA-N
XLogP4.17
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.17
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)-(5-bromo-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)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (CID 5329164) is 3-[2-[(Z)-(5-bromo-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)-(5-bromo-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)-(5-bromo-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)Nc3ccc(Br)cc32)[nH]c2c1CCCC2.
What is the InChIKey of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
The InChIKey is OICXIBPVOXVRBW-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c21-11-5-7-17-14(9-11)15(20(26)23-17)10-18-13(6-8-19(24)25)12-3-1-2-4-16(12)22-18/h5,7,9-10,22H,1-4,6,8H2,(H,23,26)(H,24,25)/b15-10-.
What are the key properties of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid has a molecular weight of 415.29 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 5329164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).