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6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid

C29H25Cl2N3O3 — CID 155091051

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2ccc(N3CC4C(/C=C/c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4C3)cc21
InChIInChI=1S/C29H25Cl2N3O3/c1-33-12-22(29(35)36)18-8-7-16(11-25(18)33)34-13-20-17(21(20)14-34)9-10-19-27(32-37-28(19)15-5-6-15)26-23(30)3-2-4-24(26)31/h2-4,7-12,15,17,20-21H,5-6,13-14H2,1H3,(H,35,36)/b10-9+
InChIKeyNPLHQVSHVAECAH-MDZDMXLPSA-N
MW534.44 g/mol
LogP7.11
Rot. Bonds6

About 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid

6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid (PubChem CID 155091051) has the molecular formula C29H25Cl2N3O3 and a molecular weight of 534.44 g/mol. Its IUPAC name is 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid
PubChem CID155091051
Molecular FormulaC29H25Cl2N3O3
Molecular Weight534.44 g/mol
Exact Mass533.13
IUPAC Name6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2ccc(N3CC4C(/C=C/c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4C3)cc21
InChIInChI=1S/C29H25Cl2N3O3/c1-33-12-22(29(35)36)18-8-7-16(11-25(18)33)34-13-20-17(21(20)14-34)9-10-19-27(32-37-28(19)15-5-6-15)26-23(30)3-2-4-24(26)31/h2-4,7-12,15,17,20-21H,5-6,13-14H2,1H3,(H,35,36)/b10-9+
InChIKeyNPLHQVSHVAECAH-MDZDMXLPSA-N
XLogP7.11
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid (CID 155091051) is 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2ccc(N3CC4C(/C=C/c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4C3)cc21.
What is the InChIKey of 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid?
The InChIKey is NPLHQVSHVAECAH-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H25Cl2N3O3/c1-33-12-22(29(35)36)18-8-7-16(11-25(18)33)34-13-20-17(21(20)14-34)9-10-19-27(32-37-28(19)15-5-6-15)26-23(30)3-2-4-24(26)31/h2-4,7-12,15,17,20-21H,5-6,13-14H2,1H3,(H,35,36)/b10-9+.
What are the key properties of 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid?
6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 534.44 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 155091051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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