2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid

C91H89Cl5N8O15 — CID 159861450

IUPAC2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid
SMILESCc1ccc2c(cc(C(=O)NC3(c4cccc(CC(=O)O)c4)CCOC3)n2C)c1Cl.Cc1ccc2c(cc(C(=O)N[C@@]3(c4ccc(CC(=O)O)cc4)CCOC3)n2C)c1Cl.Cc1ccc2c(cc(C(=O)N[C@]3(c4ccc(CC(=O)O)cc4)CCOC3)n2C)c1Cl.Cn1c(C(=O)NC2(c3ccc(CC(=O)O)cc3)CCC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/3C23H23ClN2O4.C22H20Cl2N2O3/c2*1-14-3-8-18-17(21(14)24)12-19(26(18)2)22(29)25-23(9-10-30-13-23)16-6-4-15(5-7-16)11-20(27)28;1-14-6-7-18-17(21(14)24)12-19(26(18)2)22(29)25-23(8-9-30-13-23)16-5-3-4-15(10-16)11-20(27)28;1-26-17-8-7-16(23)20(24)15(17)12-18(26)21(29)25-22(9-2-10-22)14-5-3-13(4-6-14)11-19(27)28/h2*3-8,12H,9-11,13H2,1-2H3,(H,25,29)(H,27,28);3-7,10,12H,8-9,11,13H2,1-2H3,(H,25,29)(H,27,28);3-8,12H,2,9-11H2,1H3,(H,25,29)(H,27,28)/t2*23-;;/m10../s1
InChIKeyNRESDNHZKSYVSP-MRMAFYIGSA-N
MW1712.02 g/mol
LogP16.36
Rot. Bonds20

About 2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid

2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid (PubChem CID 159861450) has the molecular formula C91H89Cl5N8O15 and a molecular weight of 1712.02 g/mol. Its IUPAC name is 2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid
PubChem CID159861450
Molecular FormulaC91H89Cl5N8O15
Molecular Weight1712.02 g/mol
Exact Mass1708.49
IUPAC Name2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid
SMILESCc1ccc2c(cc(C(=O)NC3(c4cccc(CC(=O)O)c4)CCOC3)n2C)c1Cl.Cc1ccc2c(cc(C(=O)N[C@@]3(c4ccc(CC(=O)O)cc4)CCOC3)n2C)c1Cl.Cc1ccc2c(cc(C(=O)N[C@]3(c4ccc(CC(=O)O)cc4)CCOC3)n2C)c1Cl.Cn1c(C(=O)NC2(c3ccc(CC(=O)O)cc3)CCC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/3C23H23ClN2O4.C22H20Cl2N2O3/c2*1-14-3-8-18-17(21(14)24)12-19(26(18)2)22(29)25-23(9-10-30-13-23)16-6-4-15(5-7-16)11-20(27)28;1-14-6-7-18-17(21(14)24)12-19(26(18)2)22(29)25-23(8-9-30-13-23)16-5-3-4-15(10-16)11-20(27)28;1-26-17-8-7-16(23)20(24)15(17)12-18(26)21(29)25-22(9-2-10-22)14-5-3-13(4-6-14)11-19(27)28/h2*3-8,12H,9-11,13H2,1-2H3,(H,25,29)(H,27,28);3-7,10,12H,8-9,11,13H2,1-2H3,(H,25,29)(H,27,28);3-8,12H,2,9-11H2,1H3,(H,25,29)(H,27,28)/t2*23-;;/m10../s1
InChIKeyNRESDNHZKSYVSP-MRMAFYIGSA-N
XLogP16.36
TPSA313.01 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001712.02
LogP ≤ 516.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid (CID 159861450) is 2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid is Cc1ccc2c(cc(C(=O)NC3(c4cccc(CC(=O)O)c4)CCOC3)n2C)c1Cl.Cc1ccc2c(cc(C(=O)N[C@@]3(c4ccc(CC(=O)O)cc4)CCOC3)n2C)c1Cl.Cc1ccc2c(cc(C(=O)N[C@]3(c4ccc(CC(=O)O)cc4)CCOC3)n2C)c1Cl.Cn1c(C(=O)NC2(c3ccc(CC(=O)O)cc3)CCC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid?
The InChIKey is NRESDNHZKSYVSP-MRMAFYIGSA-N. The full InChI is InChI=1S/3C23H23ClN2O4.C22H20Cl2N2O3/c2*1-14-3-8-18-17(21(14)24)12-19(26(18)2)22(29)25-23(9-10-30-13-23)16-6-4-15(5-7-16)11-20(27)28;1-14-6-7-18-17(21(14)24)12-19(26(18)2)22(29)25-23(8-9-30-13-23)16-5-3-4-15(10-16)11-20(27)28;1-26-17-8-7-16(23)20(24)15(17)12-18(26)21(29)25-22(9-2-10-22)14-5-3-13(4-6-14)11-19(27)28/h2*3-8,12H,9-11,13H2,1-2H3,(H,25,29)(H,27,28);3-7,10,12H,8-9,11,13H2,1-2H3,(H,25,29)(H,27,28);3-8,12H,2,9-11H2,1H3,(H,25,29)(H,27,28)/t2*23-;;/m10../s1.
What are the key properties of 2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid?
2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid has a molecular weight of 1712.02 g/mol, XLogP of 16.36, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3S)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[(3R)-3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid is sourced from PubChem (CID 159861450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).