(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

C18H13BrN4O — CID 6140309

IUPAC(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1c[nH]c2ccc(Br)cc12)C(=O)NCc1cccnc1
InChIInChI=1S/C18H13BrN4O/c19-15-3-4-17-16(7-15)14(11-22-17)6-13(8-20)18(24)23-10-12-2-1-5-21-9-12/h1-7,9,11,22H,10H2,(H,23,24)/b13-6-
InChIKeyROHCDQCTRRHLSY-MLPAPPSSSA-N
MW381.23 g/mol
LogP3.55
Rot. Bonds4

About (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 6140309) has the molecular formula C18H13BrN4O and a molecular weight of 381.23 g/mol. Its IUPAC name is (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID6140309
Molecular FormulaC18H13BrN4O
Molecular Weight381.23 g/mol
Exact Mass380.03
IUPAC Name(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1c[nH]c2ccc(Br)cc12)C(=O)NCc1cccnc1
InChIInChI=1S/C18H13BrN4O/c19-15-3-4-17-16(7-15)14(11-22-17)6-13(8-20)18(24)23-10-12-2-1-5-21-9-12/h1-7,9,11,22H,10H2,(H,23,24)/b13-6-
InChIKeyROHCDQCTRRHLSY-MLPAPPSSSA-N
XLogP3.55
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 163897321
3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 3150781
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
(E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 112979568
(E)-2-cyano-3-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 82108739
(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6122772
(Z)-2-cyano-3-(5-hydroxy-1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 19031273
2-cyano-3-(1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 842168
(E)-2-cyano-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40527924
3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5237781
(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 6140309) is (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is N#C/C(=C/c1c[nH]c2ccc(Br)cc12)C(=O)NCc1cccnc1.
What is the InChIKey of (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is ROHCDQCTRRHLSY-MLPAPPSSSA-N. The full InChI is InChI=1S/C18H13BrN4O/c19-15-3-4-17-16(7-15)14(11-22-17)6-13(8-20)18(24)23-10-12-2-1-5-21-9-12/h1-7,9,11,22H,10H2,(H,23,24)/b13-6-.
What are the key properties of (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 381.23 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6140309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).