(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile

C39H26Br2N6S2 — CID 90204464

IUPAC(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile
SMILESCSc1ccncc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12.N#C/C(=C\c1cnccc1Sc1ccccc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C22H14BrN3S.C17H12BrN3S/c23-17-6-7-21-19(11-17)20(14-26-21)15(12-24)10-16-13-25-9-8-22(16)27-18-4-2-1-3-5-18;1-22-17-4-5-20-9-12(17)6-11(8-19)15-10-21-16-3-2-13(18)7-14(15)16/h1-11,13-14,26H;2-7,9-10,21H,1H3/b15-10+;11-6+
InChIKeyNQSBDUZCYBTGDF-PCDUYZCWSA-N
MW802.62 g/mol
LogP11.65
Rot. Bonds7

About (Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile

(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile (PubChem CID 90204464) has the molecular formula C39H26Br2N6S2 and a molecular weight of 802.62 g/mol. Its IUPAC name is (Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile
PubChem CID90204464
Molecular FormulaC39H26Br2N6S2
Molecular Weight802.62 g/mol
Exact Mass800.00
IUPAC Name(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile
SMILESCSc1ccncc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12.N#C/C(=C\c1cnccc1Sc1ccccc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C22H14BrN3S.C17H12BrN3S/c23-17-6-7-21-19(11-17)20(14-26-21)15(12-24)10-16-13-25-9-8-22(16)27-18-4-2-1-3-5-18;1-22-17-4-5-20-9-12(17)6-11(8-19)15-10-21-16-3-2-13(18)7-14(15)16/h1-11,13-14,26H;2-7,9-10,21H,1H3/b15-10+;11-6+
InChIKeyNQSBDUZCYBTGDF-PCDUYZCWSA-N
XLogP11.65
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.62
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile (CID 90204464) is (Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile is CSc1ccncc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12.N#C/C(=C\c1cnccc1Sc1ccccc1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile?
The InChIKey is NQSBDUZCYBTGDF-PCDUYZCWSA-N. The full InChI is InChI=1S/C22H14BrN3S.C17H12BrN3S/c23-17-6-7-21-19(11-17)20(14-26-21)15(12-24)10-16-13-25-9-8-22(16)27-18-4-2-1-3-5-18;1-22-17-4-5-20-9-12(17)6-11(8-19)15-10-21-16-3-2-13(18)7-14(15)16/h1-11,13-14,26H;2-7,9-10,21H,1H3/b15-10+;11-6+.
What are the key properties of (Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile?
(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile has a molecular weight of 802.62 g/mol, XLogP of 11.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 90204464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).