2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene

C25H27ClFNO2S2 — CID 142186799

IUPAC2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene
SMILESC/C=C(\C)Sc1c2n(c3cc(F)cc(-c4ccsc4)c13)CCC2CC(=O)O.C/C=C\CCl
InChIInChI=1S/C21H20FNO2S2.C4H7Cl/c1-3-12(2)27-21-19-16(14-5-7-26-11-14)9-15(22)10-17(19)23-6-4-13(20(21)23)8-18(24)25;1-2-3-4-5/h3,5,7,9-11,13H,4,6,8H2,1-2H3,(H,24,25);2-3H,4H2,1H3/b12-3+;3-2-
InChIKeyXDRUDJOPRKNILZ-WNCIMTELSA-N
MW492.08 g/mol
LogP8.29
Rot. Bonds6

About 2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene

2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene (PubChem CID 142186799) has the molecular formula C25H27ClFNO2S2 and a molecular weight of 492.08 g/mol. Its IUPAC name is 2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene.

Molecular Properties

Compound Name2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene
PubChem CID142186799
Molecular FormulaC25H27ClFNO2S2
Molecular Weight492.08 g/mol
Exact Mass491.12
IUPAC Name2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene
SMILESC/C=C(\C)Sc1c2n(c3cc(F)cc(-c4ccsc4)c13)CCC2CC(=O)O.C/C=C\CCl
InChIInChI=1S/C21H20FNO2S2.C4H7Cl/c1-3-12(2)27-21-19-16(14-5-7-26-11-14)9-15(22)10-17(19)23-6-4-13(20(21)23)8-18(24)25;1-2-3-4-5/h3,5,7,9-11,13H,4,6,8H2,1-2H3,(H,24,25);2-3H,4H2,1H3/b12-3+;3-2-
InChIKeyXDRUDJOPRKNILZ-WNCIMTELSA-N
XLogP8.29
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.08
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene?
The IUPAC name of 2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene (CID 142186799) is 2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene.
What is the SMILES notation for 2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene?
The canonical SMILES for 2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene is C/C=C(\C)Sc1c2n(c3cc(F)cc(-c4ccsc4)c13)CCC2CC(=O)O.C/C=C\CCl.
What is the InChIKey of 2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene?
The InChIKey is XDRUDJOPRKNILZ-WNCIMTELSA-N. The full InChI is InChI=1S/C21H20FNO2S2.C4H7Cl/c1-3-12(2)27-21-19-16(14-5-7-26-11-14)9-15(22)10-17(19)23-6-4-13(20(21)23)8-18(24)25;1-2-3-4-5/h3,5,7,9-11,13H,4,6,8H2,1-2H3,(H,24,25);2-3H,4H2,1H3/b12-3+;3-2-.
What are the key properties of 2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene?
2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene has a molecular weight of 492.08 g/mol, XLogP of 8.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene is sourced from PubChem (CID 142186799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).