1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one

C21H17Br2NO3 — CID 67016797

IUPAC1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one
SMILESO=C1C(=Cc2cc(Br)c(O)c(Br)c2)c2ccccc2N1C(=O)C1CCCC1
InChIInChI=1S/C21H17Br2NO3/c22-16-10-12(11-17(23)19(16)25)9-15-14-7-3-4-8-18(14)24(21(15)27)20(26)13-5-1-2-6-13/h3-4,7-11,13,25H,1-2,5-6H2
InChIKeyDRSHPBIGCTVKOY-UHFFFAOYSA-N
MW491.18 g/mol
LogP5.52
Rot. Bonds2

About 1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one

1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one (PubChem CID 67016797) has the molecular formula C21H17Br2NO3 and a molecular weight of 491.18 g/mol. Its IUPAC name is 1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one.

Molecular Properties

Compound Name1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one
PubChem CID67016797
Molecular FormulaC21H17Br2NO3
Molecular Weight491.18 g/mol
Exact Mass488.96
IUPAC Name1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one
SMILESO=C1C(=Cc2cc(Br)c(O)c(Br)c2)c2ccccc2N1C(=O)C1CCCC1
InChIInChI=1S/C21H17Br2NO3/c22-16-10-12(11-17(23)19(16)25)9-15-14-7-3-4-8-18(14)24(21(15)27)20(26)13-5-1-2-6-13/h3-4,7-11,13,25H,1-2,5-6H2
InChIKeyDRSHPBIGCTVKOY-UHFFFAOYSA-N
XLogP5.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.18
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5034
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CID 5353919
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CID 12972078
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CID 25014542
CID 25014542
CID 44312367
CID 44312367
CID 17982588
CID 17982588
CID 1228884
CID 1228884
CID 8182575
CID 8182575
CID 703635
CID 703635
CID 17982576
CID 17982576
CID 69561050
CID 69561050

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one?
The IUPAC name of 1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one (CID 67016797) is 1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one.
What is the SMILES notation for 1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one?
The canonical SMILES for 1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one is O=C1C(=Cc2cc(Br)c(O)c(Br)c2)c2ccccc2N1C(=O)C1CCCC1.
What is the InChIKey of 1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one?
The InChIKey is DRSHPBIGCTVKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2NO3/c22-16-10-12(11-17(23)19(16)25)9-15-14-7-3-4-8-18(14)24(21(15)27)20(26)13-5-1-2-6-13/h3-4,7-11,13,25H,1-2,5-6H2.
What are the key properties of 1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one?
1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one has a molecular weight of 491.18 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentanecarbonyl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]indol-2-one is sourced from PubChem (CID 67016797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).