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

C24H22ClFN4O3 — CID 91341533

IUPAC2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide
SMILESCNC(=O)Cc1[nH]c2cc(Cl)ccc2c1C(=O)N1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C24H22ClFN4O3/c1-27-21(31)12-19-22(16-4-2-14(25)10-18(16)28-19)24(32)30-8-6-13(7-9-30)23-17-11-15(26)3-5-20(17)33-29-23/h2-5,10-11,13,28H,6-9,12H2,1H3,(H,27,31)
InChIKeyZKJBRAZRYFVBQS-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.41
Rot. Bonds4

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

2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide (PubChem CID 91341533) 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]-1H-indol-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide
PubChem CID91341533
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]-1H-indol-2-yl]-N-methylacetamide
SMILESCNC(=O)Cc1[nH]c2cc(Cl)ccc2c1C(=O)N1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C24H22ClFN4O3/c1-27-21(31)12-19-22(16-4-2-14(25)10-18(16)28-19)24(32)30-8-6-13(7-9-30)23-17-11-15(26)3-5-20(17)33-29-23/h2-5,10-11,13,28H,6-9,12H2,1H3,(H,27,31)
InChIKeyZKJBRAZRYFVBQS-UHFFFAOYSA-N
XLogP4.41
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-{[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801030
1-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801095
Unii-HB82hzf849
CID 9866660
6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
6-Fluoro-3-[4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)butyl]-1,2-benzoxazole
CID 15646191
3-{3-[4-(1,2-Benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
CID 13078389
3-{3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
CID 13078390
3-{3-[4-(6-Chloro-1,2-benzisoxazol-3-yl)piperidyl]propyl}2-methylindole
CID 13078392
5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 13078397
3-Ethyl-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
CID 10431639
6-Fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole
CID 15646187
6-Fluoro-3-[3-(5-fluoro-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-16-yl)propyl]-1,2-benzoxazole
CID 15646193

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide?
The IUPAC name of 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide (CID 91341533) is 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide is CNC(=O)Cc1[nH]c2cc(Cl)ccc2c1C(=O)N1CCC(c2noc3ccc(F)cc23)CC1.
What is the InChIKey of 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide?
The InChIKey is ZKJBRAZRYFVBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-27-21(31)12-19-22(16-4-2-14(25)10-18(16)28-19)24(32)30-8-6-13(7-9-30)23-17-11-15(26)3-5-20(17)33-29-23/h2-5,10-11,13,28H,6-9,12H2,1H3,(H,27,31).
What are the key properties of 2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide?
2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide has a molecular weight of 468.92 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]-1H-indol-2-yl]-N-methylacetamide is sourced from PubChem (CID 91341533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).