(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide

C12H8BrN3O — CID 951959

IUPAC(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1c[nH]c2ccc(Br)cc12)C(N)=O
InChIInChI=1S/C12H8BrN3O/c13-9-1-2-11-10(4-9)8(6-16-11)3-7(5-14)12(15)17/h1-4,6,16H,(H2,15,17)/b7-3-
InChIKeyBPSQFGPZMCCZID-CLTKARDFSA-N
MW290.12 g/mol
LogP2.32
Rot. Bonds2

About (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide

(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide (PubChem CID 951959) has the molecular formula C12H8BrN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
PubChem CID951959
Molecular FormulaC12H8BrN3O
Molecular Weight290.12 g/mol
Exact Mass288.99
IUPAC Name(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1c[nH]c2ccc(Br)cc12)C(N)=O
InChIInChI=1S/C12H8BrN3O/c13-9-1-2-11-10(4-9)8(6-16-11)3-7(5-14)12(15)17/h1-4,6,16H,(H2,15,17)/b7-3-
InChIKeyBPSQFGPZMCCZID-CLTKARDFSA-N
XLogP2.32
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.32
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

3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 3150781
(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 163897321
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
(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 19772755
(Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68945682
2-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]guanidine
CID 135460270
(E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135678653
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
methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate
CID 51053133
(Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 21159221

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide (CID 951959) is (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide is N#C/C(=C/c1c[nH]c2ccc(Br)cc12)C(N)=O.
What is the InChIKey of (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide?
The InChIKey is BPSQFGPZMCCZID-CLTKARDFSA-N. The full InChI is InChI=1S/C12H8BrN3O/c13-9-1-2-11-10(4-9)8(6-16-11)3-7(5-14)12(15)17/h1-4,6,16H,(H2,15,17)/b7-3-.
What are the key properties of (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide?
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide has a molecular weight of 290.12 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 951959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).