N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide

C16H20ClFN2O2 — CID 21263075

IUPACN-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide
SMILESCOc1cc2c(C(CNC=O)C(C)(C)C)c[nH]c2c(F)c1Cl
InChIInChI=1S/C16H20ClFN2O2/c1-16(2,3)11(7-19-8-21)10-6-20-15-9(10)5-12(22-4)13(17)14(15)18/h5-6,8,11,20H,7H2,1-4H3,(H,19,21)
InChIKeyFGUWAPSOXYWXHP-UHFFFAOYSA-N
MW326.80 g/mol
LogP3.84
Rot. Bonds5

About N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide

N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide (PubChem CID 21263075) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide.

Molecular Properties

Compound NameN-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide
PubChem CID21263075
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC NameN-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide
SMILESCOc1cc2c(C(CNC=O)C(C)(C)C)c[nH]c2c(F)c1Cl
InChIInChI=1S/C16H20ClFN2O2/c1-16(2,3)11(7-19-8-21)10-6-20-15-9(10)5-12(22-4)13(17)14(15)18/h5-6,8,11,20H,7H2,1-4H3,(H,19,21)
InChIKeyFGUWAPSOXYWXHP-UHFFFAOYSA-N
XLogP3.84
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide?
The IUPAC name of N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide (CID 21263075) is N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide.
What is the SMILES notation for N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide?
The canonical SMILES for N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide is COc1cc2c(C(CNC=O)C(C)(C)C)c[nH]c2c(F)c1Cl.
What is the InChIKey of N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide?
The InChIKey is FGUWAPSOXYWXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-16(2,3)11(7-19-8-21)10-6-20-15-9(10)5-12(22-4)13(17)14(15)18/h5-6,8,11,20H,7H2,1-4H3,(H,19,21).
What are the key properties of N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide?
N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide has a molecular weight of 326.80 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-chloro-7-fluoro-5-methoxy-1H-indol-3-yl)-3,3-dimethylbutyl]formamide is sourced from PubChem (CID 21263075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).