CID 177342268

C17H13BBrNO2 — CID 177342268

IUPAC—
SMILES[B]c1cc(/C=C2\C(=O)Nc3ccc(C)cc32)cc(Br)c1OC
InChIInChI=1S/C17H13BBrNO2/c1-9-3-4-15-11(5-9)12(17(21)20-15)6-10-7-13(18)16(22-2)14(19)8-10/h3-8H,1-2H3,(H,20,21)/b12-6-
InChIKeyHPSVOWQCJQIYBP-SDQBBNPISA-N
MW354.01 g/mol
LogP3.05
Rot. Bonds2

About CID 177342268

CID 177342268 (PubChem CID 177342268) has the molecular formula C17H13BBrNO2 and a molecular weight of 354.01 g/mol.

Molecular Properties

Compound NameCID 177342268
PubChem CID177342268
Molecular FormulaC17H13BBrNO2
Molecular Weight354.01 g/mol
Exact Mass353.02
IUPAC Name—
SMILES[B]c1cc(/C=C2\C(=O)Nc3ccc(C)cc32)cc(Br)c1OC
InChIInChI=1S/C17H13BBrNO2/c1-9-3-4-15-11(5-9)12(17(21)20-15)6-10-7-13(18)16(22-2)14(19)8-10/h3-8H,1-2H3,(H,20,21)/b12-6-
InChIKeyHPSVOWQCJQIYBP-SDQBBNPISA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.01
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049
(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one
CID 22500209
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
(3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126126515
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57103720
[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate
CID 175429105
5-fluoro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3450009

Frequently Asked Questions

What is the IUPAC name of CID 177342268?
The IUPAC name of CID 177342268 (CID 177342268) is not available.
What is the SMILES notation for CID 177342268?
The canonical SMILES for CID 177342268 is [B]c1cc(/C=C2\C(=O)Nc3ccc(C)cc32)cc(Br)c1OC.
What is the InChIKey of CID 177342268?
The InChIKey is HPSVOWQCJQIYBP-SDQBBNPISA-N. The full InChI is InChI=1S/C17H13BBrNO2/c1-9-3-4-15-11(5-9)12(17(21)20-15)6-10-7-13(18)16(22-2)14(19)8-10/h3-8H,1-2H3,(H,20,21)/b12-6-.
What are the key properties of CID 177342268?
CID 177342268 has a molecular weight of 354.01 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177342268 is sourced from PubChem (CID 177342268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).