5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole

C17H12BrN3 — CID 153244287

IUPAC5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole
SMILES[C-]#[N+]/C(=C\c1cnccc1C)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H12BrN3/c1-11-5-6-20-9-12(11)7-17(19-2)15-10-21-16-4-3-13(18)8-14(15)16/h3-10,21H,1H3/b17-7-
InChIKeyWSBLWQKEDDBWLE-IDUWFGFVSA-N
MW338.21 g/mol
LogP5.05
Rot. Bonds2

About 5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole

5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole (PubChem CID 153244287) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole
PubChem CID153244287
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole
SMILES[C-]#[N+]/C(=C\c1cnccc1C)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H12BrN3/c1-11-5-6-20-9-12(11)7-17(19-2)15-10-21-16-4-3-13(18)8-14(15)16/h3-10,21H,1H3/b17-7-
InChIKeyWSBLWQKEDDBWLE-IDUWFGFVSA-N
XLogP5.05
TPSA33.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.21
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-1H-indol-3-yl)-(4-methylthiophen-3-yl)methanone
CID 79802966
2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile
CID 123909918
2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile
CID 123194634
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
(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
(3E)-5-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride
CID 137028258
3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 2834982
(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile
CID 90204768
5-bromo-N-methyl-1H-indole-3-carboxamide
CID 142746507
5-bromo-N,N-dimethyl-1H-indole-3-carboxamide
CID 22934720
1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one
CID 103522496
1-(5-bromo-1H-indol-3-yl)-2-(2-methylphenyl)ethanone
CID 43340401

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole?
The IUPAC name of 5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole (CID 153244287) is 5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole is [C-]#[N+]/C(=C\c1cnccc1C)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole?
The InChIKey is WSBLWQKEDDBWLE-IDUWFGFVSA-N. The full InChI is InChI=1S/C17H12BrN3/c1-11-5-6-20-9-12(11)7-17(19-2)15-10-21-16-4-3-13(18)8-14(15)16/h3-10,21H,1H3/b17-7-.
What are the key properties of 5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole?
5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole has a molecular weight of 338.21 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(Z)-1-isocyano-2-(4-methyl-3-pyridinyl)ethenyl]-1H-indole is sourced from PubChem (CID 153244287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).