4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C108H112ClF4N11O12 — CID 159535851

IUPAC4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
SMILESCc1cc(C2CC2)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C3CC3)c12.Cc1cc(F)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C3CC3)c12.O=C(O)c1ccc(C2=NOC3(CCN(Cc4ccc(C(F)(F)F)c(C5CC5)c4)CC3)C2)cc1.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cn(C5CC5)c5c(Cl)cccc45)CC3)C2)cc1
InChIInChI=1S/C30H33N3O3.C27H28FN3O3.C26H26ClN3O3.C25H25F3N2O3/c1-19-14-23(20-2-3-20)15-26-24(18-33(28(19)26)25-8-9-25)17-32-12-10-30(11-13-32)16-27(31-36-30)21-4-6-22(7-5-21)29(34)35;1-17-12-21(28)13-23-20(16-31(25(17)23)22-6-7-22)15-30-10-8-27(9-11-30)14-24(29-34-27)18-2-4-19(5-3-18)26(32)33;27-22-3-1-2-21-19(16-30(24(21)22)20-8-9-20)15-29-12-10-26(11-13-29)14-23(28-33-26)17-4-6-18(7-5-17)25(31)32;26-25(27,28)21-8-1-16(13-20(21)17-2-3-17)15-30-11-9-24(10-12-30)14-22(29-33-24)18-4-6-19(7-5-18)23(31)32/h4-7,14-15,18,20,25H,2-3,8-13,16-17H2,1H3,(H,34,35);2-5,12-13,16,22H,6-11,14-15H2,1H3,(H,32,33);1-7,16,20H,8-15H2,(H,31,32);1,4-8,13,17H,2-3,9-12,14-15H2,(H,31,32)
InChIKeyMDOOZXCSEPYVLT-UHFFFAOYSA-N
MW1867.59 g/mol
LogP22.23
Rot. Bonds21

About 4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 159535851) has the molecular formula C108H112ClF4N11O12 and a molecular weight of 1867.59 g/mol. Its IUPAC name is 4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
PubChem CID159535851
Molecular FormulaC108H112ClF4N11O12
Molecular Weight1867.59 g/mol
Exact Mass1865.81
IUPAC Name4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
SMILESCc1cc(C2CC2)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C3CC3)c12.Cc1cc(F)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C3CC3)c12.O=C(O)c1ccc(C2=NOC3(CCN(Cc4ccc(C(F)(F)F)c(C5CC5)c4)CC3)C2)cc1.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cn(C5CC5)c5c(Cl)cccc45)CC3)C2)cc1
InChIInChI=1S/C30H33N3O3.C27H28FN3O3.C26H26ClN3O3.C25H25F3N2O3/c1-19-14-23(20-2-3-20)15-26-24(18-33(28(19)26)25-8-9-25)17-32-12-10-30(11-13-32)16-27(31-36-30)21-4-6-22(7-5-21)29(34)35;1-17-12-21(28)13-23-20(16-31(25(17)23)22-6-7-22)15-30-10-8-27(9-11-30)14-24(29-34-27)18-2-4-19(5-3-18)26(32)33;27-22-3-1-2-21-19(16-30(24(21)22)20-8-9-20)15-29-12-10-26(11-13-29)14-23(28-33-26)17-4-6-18(7-5-17)25(31)32;26-25(27,28)21-8-1-16(13-20(21)17-2-3-17)15-30-11-9-24(10-12-30)14-22(29-33-24)18-4-6-19(7-5-18)23(31)32/h4-7,14-15,18,20,25H,2-3,8-13,16-17H2,1H3,(H,34,35);2-5,12-13,16,22H,6-11,14-15H2,1H3,(H,32,33);1-7,16,20H,8-15H2,(H,31,32);1,4-8,13,17H,2-3,9-12,14-15H2,(H,31,32)
InChIKeyMDOOZXCSEPYVLT-UHFFFAOYSA-N
XLogP22.23
TPSA263.31 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001867.59
LogP ≤ 522.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 159535851) is 4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is Cc1cc(C2CC2)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C3CC3)c12.Cc1cc(F)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C3CC3)c12.O=C(O)c1ccc(C2=NOC3(CCN(Cc4ccc(C(F)(F)F)c(C5CC5)c4)CC3)C2)cc1.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cn(C5CC5)c5c(Cl)cccc45)CC3)C2)cc1.
What is the InChIKey of 4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The InChIKey is MDOOZXCSEPYVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3.C27H28FN3O3.C26H26ClN3O3.C25H25F3N2O3/c1-19-14-23(20-2-3-20)15-26-24(18-33(28(19)26)25-8-9-25)17-32-12-10-30(11-13-32)16-27(31-36-30)21-4-6-22(7-5-21)29(34)35;1-17-12-21(28)13-23-20(16-31(25(17)23)22-6-7-22)15-30-10-8-27(9-11-30)14-24(29-34-27)18-2-4-19(5-3-18)26(32)33;27-22-3-1-2-21-19(16-30(24(21)22)20-8-9-20)15-29-12-10-26(11-13-29)14-23(28-33-26)17-4-6-18(7-5-17)25(31)32;26-25(27,28)21-8-1-16(13-20(21)17-2-3-17)15-30-11-9-24(10-12-30)14-22(29-33-24)18-4-6-19(7-5-18)23(31)32/h4-7,14-15,18,20,25H,2-3,8-13,16-17H2,1H3,(H,34,35);2-5,12-13,16,22H,6-11,14-15H2,1H3,(H,32,33);1-7,16,20H,8-15H2,(H,31,32);1,4-8,13,17H,2-3,9-12,14-15H2,(H,31,32).
What are the key properties of 4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 1867.59 g/mol, XLogP of 22.23, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(7-chloro-1-cyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1-cyclopropyl-5-fluoro-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 159535851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).