6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid

C28H28Cl2N4O3 — CID 155401334

IUPAC6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2ccc(N3CCN(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIInChI=1S/C28H28Cl2N4O3/c1-32-16-21(28(35)36)19-8-7-18(15-24(19)32)34-13-11-33(12-14-34)10-9-20-26(31-37-27(20)17-5-6-17)25-22(29)3-2-4-23(25)30/h2-4,7-8,15-17H,5-6,9-14H2,1H3,(H,35,36)
InChIKeyVVUVGVGGTBUVDA-UHFFFAOYSA-N
MW539.46 g/mol
LogP6.08
Rot. Bonds7

About 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid

6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid (PubChem CID 155401334) has the molecular formula C28H28Cl2N4O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid
PubChem CID155401334
Molecular FormulaC28H28Cl2N4O3
Molecular Weight539.46 g/mol
Exact Mass538.15
IUPAC Name6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2ccc(N3CCN(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIInChI=1S/C28H28Cl2N4O3/c1-32-16-21(28(35)36)19-8-7-18(15-24(19)32)34-13-11-33(12-14-34)10-9-20-26(31-37-27(20)17-5-6-17)25-22(29)3-2-4-23(25)30/h2-4,7-8,15-17H,5-6,9-14H2,1H3,(H,35,36)
InChIKeyVVUVGVGGTBUVDA-UHFFFAOYSA-N
XLogP6.08
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid (CID 155401334) is 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2ccc(N3CCN(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21.
What is the InChIKey of 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid?
The InChIKey is VVUVGVGGTBUVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3/c1-32-16-21(28(35)36)19-8-7-18(15-24(19)32)34-13-11-33(12-14-34)10-9-20-26(31-37-27(20)17-5-6-17)25-22(29)3-2-4-23(25)30/h2-4,7-8,15-17H,5-6,9-14H2,1H3,(H,35,36).
What are the key properties of 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid?
6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 539.46 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 155401334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).