5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one

C16H13BrClNOS — CID 61096793

IUPAC5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Br)c3cc4c(s3)CCC4)c(Cl)cc2N1
InChIInChI=1S/C16H13BrClNOS/c17-16(14-5-8-2-1-3-13(8)21-14)10-4-9-6-15(20)19-12(9)7-11(10)18/h4-5,7,16H,1-3,6H2,(H,19,20)
InChIKeyOAYHREDDMKVKEM-UHFFFAOYSA-N
MW382.71 g/mol
LogP4.87
Rot. Bonds2

About 5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one

5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 61096793) has the molecular formula C16H13BrClNOS and a molecular weight of 382.71 g/mol. Its IUPAC name is 5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
PubChem CID61096793
Molecular FormulaC16H13BrClNOS
Molecular Weight382.71 g/mol
Exact Mass380.96
IUPAC Name5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Br)c3cc4c(s3)CCC4)c(Cl)cc2N1
InChIInChI=1S/C16H13BrClNOS/c17-16(14-5-8-2-1-3-13(8)21-14)10-4-9-6-15(20)19-12(9)7-11(10)18/h4-5,7,16H,1-3,6H2,(H,19,20)
InChIKeyOAYHREDDMKVKEM-UHFFFAOYSA-N
XLogP4.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The IUPAC name of 5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one (CID 61096793) is 5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one is O=C1Cc2cc(C(Br)c3cc4c(s3)CCC4)c(Cl)cc2N1.
What is the InChIKey of 5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The InChIKey is OAYHREDDMKVKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNOS/c17-16(14-5-8-2-1-3-13(8)21-14)10-4-9-6-15(20)19-12(9)7-11(10)18/h4-5,7,16H,1-3,6H2,(H,19,20).
What are the key properties of 5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 382.71 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 61096793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).