2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide

C24H22ClFN4O3 — CID 59429667

IUPAC2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(C(=O)N2CCC(c3noc4ccc(F)cc34)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C24H22ClFN4O3/c1-27-22(31)13-30-12-19(17-4-2-15(25)10-20(17)30)24(32)29-8-6-14(7-9-29)23-18-11-16(26)3-5-21(18)33-28-23/h2-5,10-12,14H,6-9,13H2,1H3,(H,27,31)
InChIKeyGBWZQBAAUQAPEH-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.34
Rot. Bonds4

About 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide

2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide (PubChem CID 59429667) has the molecular formula C24H22ClFN4O3 and a molecular weight of 468.92 g/mol. Its IUPAC name is 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide
PubChem CID59429667
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC Name2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(C(=O)N2CCC(c3noc4ccc(F)cc34)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C24H22ClFN4O3/c1-27-22(31)13-30-12-19(17-4-2-15(25)10-20(17)30)24(32)29-8-6-14(7-9-29)23-18-11-16(26)3-5-21(18)33-28-23/h2-5,10-12,14H,6-9,13H2,1H3,(H,27,31)
InChIKeyGBWZQBAAUQAPEH-UHFFFAOYSA-N
XLogP4.34
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide (CID 59429667) is 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(C(=O)N2CCC(c3noc4ccc(F)cc34)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide?
The InChIKey is GBWZQBAAUQAPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-27-22(31)13-30-12-19(17-4-2-15(25)10-20(17)30)24(32)29-8-6-14(7-9-29)23-18-11-16(26)3-5-21(18)33-28-23/h2-5,10-12,14H,6-9,13H2,1H3,(H,27,31).
What are the key properties of 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide?
2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide has a molecular weight of 468.92 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide is sourced from PubChem (CID 59429667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).