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

C20H17BrN2O3S — CID 46847378

IUPAC3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(/C=C2\C(=S)Nc3cc(Br)ccc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H17BrN2O3S/c21-10-4-5-11-13(20(27)23-15(11)8-10)9-16-12(6-7-18(25)26)19-14(22-16)2-1-3-17(19)24/h4-5,8-9,22H,1-3,6-7H2,(H,23,27)(H,25,26)/b13-9-
InChIKeyHGZGUGJVXMFXLW-LCYFTJDESA-N
MW445.34 g/mol
LogP4.61
Rot. Bonds4

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

3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (PubChem CID 46847378) has the molecular formula C20H17BrN2O3S and a molecular weight of 445.34 g/mol. Its IUPAC name is 3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
PubChem CID46847378
Molecular FormulaC20H17BrN2O3S
Molecular Weight445.34 g/mol
Exact Mass444.01
IUPAC Name3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(/C=C2\C(=S)Nc3cc(Br)ccc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H17BrN2O3S/c21-10-4-5-11-13(20(27)23-15(11)8-10)9-16-12(6-7-18(25)26)19-14(22-16)2-1-3-17(19)24/h4-5,8-9,22H,1-3,6-7H2,(H,23,27)(H,25,26)/b13-9-
InChIKeyHGZGUGJVXMFXLW-LCYFTJDESA-N
XLogP4.61
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (CID 46847378) is 3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is O=C(O)CCc1c(/C=C2\C(=S)Nc3cc(Br)ccc32)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The InChIKey is HGZGUGJVXMFXLW-LCYFTJDESA-N. The full InChI is InChI=1S/C20H17BrN2O3S/c21-10-4-5-11-13(20(27)23-15(11)8-10)9-16-12(6-7-18(25)26)19-14(22-16)2-1-3-17(19)24/h4-5,8-9,22H,1-3,6-7H2,(H,23,27)(H,25,26)/b13-9-.
What are the key properties of 3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid has a molecular weight of 445.34 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is sourced from PubChem (CID 46847378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).