(2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid

C17H10BrNO3S — CID 175571236

IUPAC(2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid
SMILESO=C(O)[C@]1(c2cccs2)Nc2c(cc(Br)c3ccccc23)C1=O
InChIInChI=1S/C17H10BrNO3S/c18-12-8-11-14(10-5-2-1-4-9(10)12)19-17(15(11)20,16(21)22)13-6-3-7-23-13/h1-8,19H,(H,21,22)/t17-/m1/s1
InChIKeyAPNMIFLTHPZEEO-QGZVFWFLSA-N
MW388.24 g/mol
LogP4.25
Rot. Bonds2

About (2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid

(2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid (PubChem CID 175571236) has the molecular formula C17H10BrNO3S and a molecular weight of 388.24 g/mol. Its IUPAC name is (2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid
PubChem CID175571236
Molecular FormulaC17H10BrNO3S
Molecular Weight388.24 g/mol
Exact Mass386.96
IUPAC Name(2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid
SMILESO=C(O)[C@]1(c2cccs2)Nc2c(cc(Br)c3ccccc23)C1=O
InChIInChI=1S/C17H10BrNO3S/c18-12-8-11-14(10-5-2-1-4-9(10)12)19-17(15(11)20,16(21)22)13-6-3-7-23-13/h1-8,19H,(H,21,22)/t17-/m1/s1
InChIKeyAPNMIFLTHPZEEO-QGZVFWFLSA-N
XLogP4.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid?
The IUPAC name of (2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid (CID 175571236) is (2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid.
What is the SMILES notation for (2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid?
The canonical SMILES for (2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid is O=C(O)[C@]1(c2cccs2)Nc2c(cc(Br)c3ccccc23)C1=O.
What is the InChIKey of (2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid?
The InChIKey is APNMIFLTHPZEEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H10BrNO3S/c18-12-8-11-14(10-5-2-1-4-9(10)12)19-17(15(11)20,16(21)22)13-6-3-7-23-13/h1-8,19H,(H,21,22)/t17-/m1/s1.
What are the key properties of (2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid?
(2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid has a molecular weight of 388.24 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-bromo-3-oxo-2-thiophen-2-yl-1H-benzo[g]indole-2-carboxylic acid is sourced from PubChem (CID 175571236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).