2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid

C26H23Cl2F3N2O5 — CID 145206440

IUPAC2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
SMILESCc1cc(OC(F)(F)F)cc2c1N(C(=O)c1c(Cl)ccc(C(=O)N3CC4(CC(CC(=O)O)C4)C3)c1Cl)CC2
InChIInChI=1S/C26H23Cl2F3N2O5/c1-13-6-16(38-26(29,30)31)8-15-4-5-33(22(13)15)24(37)20-18(27)3-2-17(21(20)28)23(36)32-11-25(12-32)9-14(10-25)7-19(34)35/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H,34,35)
InChIKeyOZORZWGVPPVHQE-UHFFFAOYSA-N
MW571.38 g/mol
LogP5.73
Rot. Bonds5

About 2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid

2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid (PubChem CID 145206440) has the molecular formula C26H23Cl2F3N2O5 and a molecular weight of 571.38 g/mol. Its IUPAC name is 2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
PubChem CID145206440
Molecular FormulaC26H23Cl2F3N2O5
Molecular Weight571.38 g/mol
Exact Mass570.09
IUPAC Name2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
SMILESCc1cc(OC(F)(F)F)cc2c1N(C(=O)c1c(Cl)ccc(C(=O)N3CC4(CC(CC(=O)O)C4)C3)c1Cl)CC2
InChIInChI=1S/C26H23Cl2F3N2O5/c1-13-6-16(38-26(29,30)31)8-15-4-5-33(22(13)15)24(37)20-18(27)3-2-17(21(20)28)23(36)32-11-25(12-32)9-14(10-25)7-19(34)35/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H,34,35)
InChIKeyOZORZWGVPPVHQE-UHFFFAOYSA-N
XLogP5.73
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.38
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The IUPAC name of 2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid (CID 145206440) is 2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid is Cc1cc(OC(F)(F)F)cc2c1N(C(=O)c1c(Cl)ccc(C(=O)N3CC4(CC(CC(=O)O)C4)C3)c1Cl)CC2.
What is the InChIKey of 2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The InChIKey is OZORZWGVPPVHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F3N2O5/c1-13-6-16(38-26(29,30)31)8-15-4-5-33(22(13)15)24(37)20-18(27)3-2-17(21(20)28)23(36)32-11-25(12-32)9-14(10-25)7-19(34)35/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H,34,35).
What are the key properties of 2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid has a molecular weight of 571.38 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid is sourced from PubChem (CID 145206440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).