4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C110H118ClFN12O12 — CID 158694887

IUPAC4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
SMILESCC(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c2cc(F)ccc21.CC(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c2cccc(Cl)c21.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cn(C5CC5)c5c(C6CC6)cccc45)CC3)C2)cc1.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cn(C5CC5)c5ccc(C6CC6)cc45)CC3)C2)cc1
InChIInChI=1S/2C29H31N3O3.C26H28ClN3O3.C26H28FN3O3/c33-28(34)21-5-3-20(4-6-21)26-16-29(35-30-26)11-13-31(14-12-29)17-23-18-32(24-8-9-24)27-10-7-22(15-25(23)27)19-1-2-19;33-28(34)21-8-6-20(7-9-21)26-16-29(35-30-26)12-14-31(15-13-29)17-22-18-32(23-10-11-23)27-24(19-4-5-19)2-1-3-25(22)27;1-17(2)30-16-20(21-4-3-5-22(27)24(21)30)15-29-12-10-26(11-13-29)14-23(28-33-26)18-6-8-19(9-7-18)25(31)32;1-17(2)30-16-20(22-13-21(27)7-8-24(22)30)15-29-11-9-26(10-12-29)14-23(28-33-26)18-3-5-19(6-4-18)25(31)32/h3-7,10,15,18-19,24H,1-2,8-9,11-14,16-17H2,(H,33,34);1-3,6-9,18-19,23H,4-5,10-17H2,(H,33,34);3-9,16-17H,10-15H2,1-2H3,(H,31,32);3-8,13,16-17H,9-12,14-15H2,1-2H3,(H,31,32)
InChIKeyIGUUVPHPJMEDIA-UHFFFAOYSA-N
MW1854.68 g/mol
LogP22.37
Rot. Bonds22

About 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 158694887) has the molecular formula C110H118ClFN12O12 and a molecular weight of 1854.68 g/mol. Its IUPAC name is 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-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-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
PubChem CID158694887
Molecular FormulaC110H118ClFN12O12
Molecular Weight1854.68 g/mol
Exact Mass1852.87
IUPAC Name4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
SMILESCC(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c2cc(F)ccc21.CC(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c2cccc(Cl)c21.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cn(C5CC5)c5c(C6CC6)cccc45)CC3)C2)cc1.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cn(C5CC5)c5ccc(C6CC6)cc45)CC3)C2)cc1
InChIInChI=1S/2C29H31N3O3.C26H28ClN3O3.C26H28FN3O3/c33-28(34)21-5-3-20(4-6-21)26-16-29(35-30-26)11-13-31(14-12-29)17-23-18-32(24-8-9-24)27-10-7-22(15-25(23)27)19-1-2-19;33-28(34)21-8-6-20(7-9-21)26-16-29(35-30-26)12-14-31(15-13-29)17-22-18-32(23-10-11-23)27-24(19-4-5-19)2-1-3-25(22)27;1-17(2)30-16-20(21-4-3-5-22(27)24(21)30)15-29-12-10-26(11-13-29)14-23(28-33-26)18-6-8-19(9-7-18)25(31)32;1-17(2)30-16-20(22-13-21(27)7-8-24(22)30)15-29-11-9-26(10-12-29)14-23(28-33-26)18-3-5-19(6-4-18)25(31)32/h3-7,10,15,18-19,24H,1-2,8-9,11-14,16-17H2,(H,33,34);1-3,6-9,18-19,23H,4-5,10-17H2,(H,33,34);3-9,16-17H,10-15H2,1-2H3,(H,31,32);3-8,13,16-17H,9-12,14-15H2,1-2H3,(H,31,32)
InChIKeyIGUUVPHPJMEDIA-UHFFFAOYSA-N
XLogP22.37
TPSA268.24 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001854.68
LogP ≤ 522.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-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-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-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-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 158694887) is 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-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-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-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-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is CC(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c2cc(F)ccc21.CC(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c2cccc(Cl)c21.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cn(C5CC5)c5c(C6CC6)cccc45)CC3)C2)cc1.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cn(C5CC5)c5ccc(C6CC6)cc45)CC3)C2)cc1.
What is the InChIKey of 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The InChIKey is IGUUVPHPJMEDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H31N3O3.C26H28ClN3O3.C26H28FN3O3/c33-28(34)21-5-3-20(4-6-21)26-16-29(35-30-26)11-13-31(14-12-29)17-23-18-32(24-8-9-24)27-10-7-22(15-25(23)27)19-1-2-19;33-28(34)21-8-6-20(7-9-21)26-16-29(35-30-26)12-14-31(15-13-29)17-22-18-32(23-10-11-23)27-24(19-4-5-19)2-1-3-25(22)27;1-17(2)30-16-20(21-4-3-5-22(27)24(21)30)15-29-12-10-26(11-13-29)14-23(28-33-26)18-6-8-19(9-7-18)25(31)32;1-17(2)30-16-20(22-13-21(27)7-8-24(22)30)15-29-11-9-26(10-12-29)14-23(28-33-26)18-3-5-19(6-4-18)25(31)32/h3-7,10,15,18-19,24H,1-2,8-9,11-14,16-17H2,(H,33,34);1-3,6-9,18-19,23H,4-5,10-17H2,(H,33,34);3-9,16-17H,10-15H2,1-2H3,(H,31,32);3-8,13,16-17H,9-12,14-15H2,1-2H3,(H,31,32).
What are the key properties of 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 1854.68 g/mol, XLogP of 22.37, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,5-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(1,7-dicyclopropylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 158694887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).