methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate

C16H15ClF2N2O3 — CID 68680510

IUPACmethyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2[nH]c(C(=O)N3CCC(F)(F)CC3)cc2c1
InChIInChI=1S/C16H15ClF2N2O3/c1-24-15(23)10-6-9-8-12(20-13(9)11(17)7-10)14(22)21-4-2-16(18,19)3-5-21/h6-8,20H,2-5H2,1H3
InChIKeyHAFSXONYRAPJID-UHFFFAOYSA-N
MW356.76 g/mol
LogP3.48
Rot. Bonds2

About methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate

methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate (PubChem CID 68680510) has the molecular formula C16H15ClF2N2O3 and a molecular weight of 356.76 g/mol. Its IUPAC name is methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate
PubChem CID68680510
Molecular FormulaC16H15ClF2N2O3
Molecular Weight356.76 g/mol
Exact Mass356.07
IUPAC Namemethyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2[nH]c(C(=O)N3CCC(F)(F)CC3)cc2c1
InChIInChI=1S/C16H15ClF2N2O3/c1-24-15(23)10-6-9-8-12(20-13(9)11(17)7-10)14(22)21-4-2-16(18,19)3-5-21/h6-8,20H,2-5H2,1H3
InChIKeyHAFSXONYRAPJID-UHFFFAOYSA-N
XLogP3.48
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate (CID 68680510) is methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate is COC(=O)c1cc(Cl)c2[nH]c(C(=O)N3CCC(F)(F)CC3)cc2c1.
What is the InChIKey of methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate?
The InChIKey is HAFSXONYRAPJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2O3/c1-24-15(23)10-6-9-8-12(20-13(9)11(17)7-10)14(22)21-4-2-16(18,19)3-5-21/h6-8,20H,2-5H2,1H3.
What are the key properties of methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate?
methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate has a molecular weight of 356.76 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate is sourced from PubChem (CID 68680510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).