butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate

C18H16ClF2N3O2 — CID 118940023

IUPACbutyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1nc(-c2ccc3cc[nH]c3c2F)c(F)c(N)c1Cl
InChIInChI=1S/C18H16ClF2N3O2/c1-2-3-8-26-18(25)17-11(19)14(22)13(21)16(24-17)10-5-4-9-6-7-23-15(9)12(10)20/h4-7,23H,2-3,8H2,1H3,(H2,22,24)
InChIKeyCYRKANAWKCEVBO-UHFFFAOYSA-N
MW379.79 g/mol
LogP4.70
Rot. Bonds5

About butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate

butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate (PubChem CID 118940023) has the molecular formula C18H16ClF2N3O2 and a molecular weight of 379.79 g/mol. Its IUPAC name is butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
PubChem CID118940023
Molecular FormulaC18H16ClF2N3O2
Molecular Weight379.79 g/mol
Exact Mass379.09
IUPAC Namebutyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1nc(-c2ccc3cc[nH]c3c2F)c(F)c(N)c1Cl
InChIInChI=1S/C18H16ClF2N3O2/c1-2-3-8-26-18(25)17-11(19)14(22)13(21)16(24-17)10-5-4-9-6-7-23-15(9)12(10)20/h4-7,23H,2-3,8H2,1H3,(H2,22,24)
InChIKeyCYRKANAWKCEVBO-UHFFFAOYSA-N
XLogP4.70
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The IUPAC name of butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate (CID 118940023) is butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate.
What is the SMILES notation for butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The canonical SMILES for butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate is CCCCOC(=O)c1nc(-c2ccc3cc[nH]c3c2F)c(F)c(N)c1Cl.
What is the InChIKey of butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The InChIKey is CYRKANAWKCEVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O2/c1-2-3-8-26-18(25)17-11(19)14(22)13(21)16(24-17)10-5-4-9-6-7-23-15(9)12(10)20/h4-7,23H,2-3,8H2,1H3,(H2,22,24).
What are the key properties of butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate has a molecular weight of 379.79 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate is sourced from PubChem (CID 118940023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).