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

C18H17ClFN3O2 — CID 121338895

IUPACbutyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1nc(-c2ccc3cc[nH]c3c2)c(F)c(N)c1Cl
InChIInChI=1S/C18H17ClFN3O2/c1-2-3-8-25-18(24)17-13(19)15(21)14(20)16(23-17)11-5-4-10-6-7-22-12(10)9-11/h4-7,9,22H,2-3,8H2,1H3,(H2,21,23)
InChIKeyFYMIQFTYIAKCSU-UHFFFAOYSA-N
MW361.80 g/mol
LogP4.56
Rot. Bonds5

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

butyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate (PubChem CID 121338895) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is butyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate
PubChem CID121338895
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC Namebutyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1nc(-c2ccc3cc[nH]c3c2)c(F)c(N)c1Cl
InChIInChI=1S/C18H17ClFN3O2/c1-2-3-8-25-18(24)17-13(19)15(21)14(20)16(23-17)11-5-4-10-6-7-22-12(10)9-11/h4-7,9,22H,2-3,8H2,1H3,(H2,21,23)
InChIKeyFYMIQFTYIAKCSU-UHFFFAOYSA-N
XLogP4.56
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.56
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-(1H-indol-6-yl)pyridine-2-carboxylate?
The IUPAC name of butyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate (CID 121338895) is butyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate.
What is the SMILES notation for butyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate?
The canonical SMILES for butyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate is CCCCOC(=O)c1nc(-c2ccc3cc[nH]c3c2)c(F)c(N)c1Cl.
What is the InChIKey of butyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate?
The InChIKey is FYMIQFTYIAKCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c1-2-3-8-25-18(24)17-13(19)15(21)14(20)16(23-17)11-5-4-10-6-7-22-12(10)9-11/h4-7,9,22H,2-3,8H2,1H3,(H2,21,23).
What are the key properties of butyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate?
butyl 4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylate has a molecular weight of 361.80 g/mol, XLogP of 4.56, 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-(1H-indol-6-yl)pyridine-2-carboxylate is sourced from PubChem (CID 121338895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).