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

C106H117Cl4N11O13 — CID 158192994

IUPAC4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-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)c2c(Cl)ccc(Cl)c21.CC1(C)CCc2cccc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)c2O1.Cc1cc(Cl)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12.Cc1ccc(Cl)c2c1c(CN1CCC3(CC1)CC(c1ccc(C(=O)O)cc1)=NO3)cn2C(C)C
InChIInChI=1S/2C27H30ClN3O3.C26H27Cl2N3O3.C26H30N2O4/c1-17(2)31-16-21(24-18(3)4-9-22(28)25(24)31)15-30-12-10-27(11-13-30)14-23(29-34-27)19-5-7-20(8-6-19)26(32)33;1-17(2)31-16-21(23-13-22(28)12-18(3)25(23)31)15-30-10-8-27(9-11-30)14-24(29-34-27)19-4-6-20(7-5-19)26(32)33;1-16(2)31-15-19(23-20(27)7-8-21(28)24(23)31)14-30-11-9-26(10-12-30)13-22(29-34-26)17-3-5-18(6-4-17)25(32)33;1-25(2)11-10-19-4-3-5-21(23(19)31-25)17-28-14-12-26(13-15-28)16-22(27-32-26)18-6-8-20(9-7-18)24(29)30/h4-9,16-17H,10-15H2,1-3H3,(H,32,33);4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,32,33);3-8,15-16H,9-14H2,1-2H3,(H,32,33);3-9H,10-17H2,1-2H3,(H,29,30)
InChIKeyFZZMXAFKMQYDQU-UHFFFAOYSA-N
MW1894.98 g/mol
LogP23.12
Rot. Bonds19

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

4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 158192994) has the molecular formula C106H117Cl4N11O13 and a molecular weight of 1894.98 g/mol. Its IUPAC name is 4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
PubChem CID158192994
Molecular FormulaC106H117Cl4N11O13
Molecular Weight1894.98 g/mol
Exact Mass1891.76
IUPAC Name4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-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)c2c(Cl)ccc(Cl)c21.CC1(C)CCc2cccc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)c2O1.Cc1cc(Cl)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12.Cc1ccc(Cl)c2c1c(CN1CCC3(CC1)CC(c1ccc(C(=O)O)cc1)=NO3)cn2C(C)C
InChIInChI=1S/2C27H30ClN3O3.C26H27Cl2N3O3.C26H30N2O4/c1-17(2)31-16-21(24-18(3)4-9-22(28)25(24)31)15-30-12-10-27(11-13-30)14-23(29-34-27)19-5-7-20(8-6-19)26(32)33;1-17(2)31-16-21(23-13-22(28)12-18(3)25(23)31)15-30-10-8-27(9-11-30)14-24(29-34-27)19-4-6-20(7-5-19)26(32)33;1-16(2)31-15-19(23-20(27)7-8-21(28)24(23)31)14-30-11-9-26(10-12-30)13-22(29-34-26)17-3-5-18(6-4-17)25(32)33;1-25(2)11-10-19-4-3-5-21(23(19)31-25)17-28-14-12-26(13-15-28)16-22(27-32-26)18-6-8-20(9-7-18)24(29)30/h4-9,16-17H,10-15H2,1-3H3,(H,32,33);4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,32,33);3-8,15-16H,9-14H2,1-2H3,(H,32,33);3-9H,10-17H2,1-2H3,(H,29,30)
InChIKeyFZZMXAFKMQYDQU-UHFFFAOYSA-N
XLogP23.12
TPSA272.54 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001894.98
LogP ≤ 523.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[8-[(5-Chloro-1-cyclopropyl-7-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(6-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
CID 160777083

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 158192994) is 4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-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)c2c(Cl)ccc(Cl)c21.CC1(C)CCc2cccc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)c2O1.Cc1cc(Cl)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12.Cc1ccc(Cl)c2c1c(CN1CCC3(CC1)CC(c1ccc(C(=O)O)cc1)=NO3)cn2C(C)C.
What is the InChIKey of 4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The InChIKey is FZZMXAFKMQYDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30ClN3O3.C26H27Cl2N3O3.C26H30N2O4/c1-17(2)31-16-21(24-18(3)4-9-22(28)25(24)31)15-30-12-10-27(11-13-30)14-23(29-34-27)19-5-7-20(8-6-19)26(32)33;1-17(2)31-16-21(23-13-22(28)12-18(3)25(23)31)15-30-10-8-27(9-11-30)14-24(29-34-27)19-4-6-20(7-5-19)26(32)33;1-16(2)31-15-19(23-20(27)7-8-21(28)24(23)31)14-30-11-9-26(10-12-30)13-22(29-34-26)17-3-5-18(6-4-17)25(32)33;1-25(2)11-10-19-4-3-5-21(23(19)31-25)17-28-14-12-26(13-15-28)16-22(27-32-26)18-6-8-20(9-7-18)24(29)30/h4-9,16-17H,10-15H2,1-3H3,(H,32,33);4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,32,33);3-8,15-16H,9-14H2,1-2H3,(H,32,33);3-9H,10-17H2,1-2H3,(H,29,30).
What are the key properties of 4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 1894.98 g/mol, XLogP of 23.12, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(5-chloro-7-methyl-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-4-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4,7-dichloro-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 158192994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).