2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile

C17H11BrClFN4O3S — CID 135201608

IUPAC2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile
SMILES[H]/N=C(\c1nc(OC)c(CC#N)cc1F)S(=O)(=O)c1c[nH]c2cc(Cl)c(Br)cc12
InChIInChI=1S/C17H11BrClFN4O3S/c1-27-17-8(2-3-21)4-12(20)15(24-17)16(22)28(25,26)14-7-23-13-6-11(19)10(18)5-9(13)14/h4-7,22-23H,2H2,1H3/b22-16+
InChIKeyPNDPFLVPOFEKEW-CJLVFECKSA-N
MW485.72 g/mol
LogP3.99
Rot. Bonds4

About 2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile

2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile (PubChem CID 135201608) has the molecular formula C17H11BrClFN4O3S and a molecular weight of 485.72 g/mol. Its IUPAC name is 2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile
PubChem CID135201608
Molecular FormulaC17H11BrClFN4O3S
Molecular Weight485.72 g/mol
Exact Mass483.94
IUPAC Name2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile
SMILES[H]/N=C(\c1nc(OC)c(CC#N)cc1F)S(=O)(=O)c1c[nH]c2cc(Cl)c(Br)cc12
InChIInChI=1S/C17H11BrClFN4O3S/c1-27-17-8(2-3-21)4-12(20)15(24-17)16(22)28(25,26)14-7-23-13-6-11(19)10(18)5-9(13)14/h4-7,22-23H,2H2,1H3/b22-16+
InChIKeyPNDPFLVPOFEKEW-CJLVFECKSA-N
XLogP3.99
TPSA119.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.72
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile (CID 135201608) is 2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile is [H]/N=C(\c1nc(OC)c(CC#N)cc1F)S(=O)(=O)c1c[nH]c2cc(Cl)c(Br)cc12.
What is the InChIKey of 2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile?
The InChIKey is PNDPFLVPOFEKEW-CJLVFECKSA-N. The full InChI is InChI=1S/C17H11BrClFN4O3S/c1-27-17-8(2-3-21)4-12(20)15(24-17)16(22)28(25,26)14-7-23-13-6-11(19)10(18)5-9(13)14/h4-7,22-23H,2H2,1H3/b22-16+.
What are the key properties of 2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile?
2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile has a molecular weight of 485.72 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[C-[(5-bromo-6-chloro-1H-indol-3-yl)sulfonyl]carbonimidoyl]-5-fluoro-2-methoxy-3-pyridinyl]acetonitrile is sourced from PubChem (CID 135201608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).