(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid

C12H7BrN2O2 — CID 163897321

IUPAC(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H7BrN2O2/c13-9-1-2-11-10(4-9)8(6-15-11)3-7(5-14)12(16)17/h1-4,6,15H,(H,16,17)/b7-3+
InChIKeyQGULCNWTYAZGOP-XVNBXDOJSA-N
MW291.10 g/mol
LogP2.92
Rot. Bonds2

About (E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid

(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid (PubChem CID 163897321) has the molecular formula C12H7BrN2O2 and a molecular weight of 291.10 g/mol. Its IUPAC name is (E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
PubChem CID163897321
Molecular FormulaC12H7BrN2O2
Molecular Weight291.10 g/mol
Exact Mass289.97
IUPAC Name(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H7BrN2O2/c13-9-1-2-11-10(4-9)8(6-15-11)3-7(5-14)12(16)17/h1-4,6,15H,(H,16,17)/b7-3+
InChIKeyQGULCNWTYAZGOP-XVNBXDOJSA-N
XLogP2.92
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 951959
3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 3150781
(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 19772755
3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5237781
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6140309
(Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68945682
(E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135678653
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile
CID 118715226
2-cyano-3-(1H-indol-3-yl)-N-phenylprop-2-enamide
CID 959247
(Z)-2-cyano-3-(5-hydroxy-1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 19031273

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid (CID 163897321) is (E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid is N#C/C(=C\c1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of (E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid?
The InChIKey is QGULCNWTYAZGOP-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H7BrN2O2/c13-9-1-2-11-10(4-9)8(6-15-11)3-7(5-14)12(16)17/h1-4,6,15H,(H,16,17)/b7-3+.
What are the key properties of (E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid?
(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid has a molecular weight of 291.10 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 163897321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).