2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid

C141H137N11O20S — CID 159311834

IUPAC2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid
SMILESCC(C)(Oc1cccc2c1ccn2CCCN1c2ccccc2Oc2ccccc21)C(=O)O.CC(C)(Oc1cccc2c1ccn2CCCN1c2ccccc2Sc2ccccc21)C(=O)O.CC(C)(Oc1cccc2c1ccn2CCCOc1ccc(-c2noc(-c3ccccc3)n2)cc1)C(=O)O.CC(C)(Oc1cccc2c1ccn2CCCn1c2ccccc2c2ccccc21)C(=O)O.CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C31H32N2O5.C29H27N3O5.C27H26N2O4.C27H26N2O3S.C27H26N2O3/c1-4-10-23-26(16-15-24-28(32-38-29(23)24)21-11-6-5-7-12-21)36-20-9-18-33-19-17-22-25(33)13-8-14-27(22)37-31(2,3)30(34)35;1-29(2,28(33)34)36-25-11-6-10-24-23(25)16-18-32(24)17-7-19-35-22-14-12-20(13-15-22)26-30-27(37-31-26)21-8-4-3-5-9-21;1-27(2,26(30)31)33-23-14-7-11-20-19(23)15-18-28(20)16-8-17-29-21-9-3-5-12-24(21)32-25-13-6-4-10-22(25)29;1-27(2,26(30)31)32-23-12-7-11-20-19(23)15-18-28(20)16-8-17-29-21-9-3-5-13-24(21)33-25-14-6-4-10-22(25)29;1-27(2,26(30)31)32-25-14-7-13-22-21(25)15-18-28(22)16-8-17-29-23-11-5-3-9-19(23)20-10-4-6-12-24(20)29/h5-8,11-17,19H,4,9-10,18,20H2,1-3H3,(H,34,35);3-6,8-16,18H,7,17,19H2,1-2H3,(H,33,34);2*3-7,9-15,18H,8,16-17H2,1-2H3,(H,30,31);3-7,9-15,18H,8,16-17H2,1-2H3,(H,30,31)
InChIKeyLCQMNZUFPHUKIO-UHFFFAOYSA-N
MW2337.77 g/mol
LogP32.06
Rot. Bonds42

About 2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid

2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid (PubChem CID 159311834) has the molecular formula C141H137N11O20S and a molecular weight of 2337.77 g/mol. Its IUPAC name is 2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid
PubChem CID159311834
Molecular FormulaC141H137N11O20S
Molecular Weight2337.77 g/mol
Exact Mass2335.98
IUPAC Name2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid
SMILESCC(C)(Oc1cccc2c1ccn2CCCN1c2ccccc2Oc2ccccc21)C(=O)O.CC(C)(Oc1cccc2c1ccn2CCCN1c2ccccc2Sc2ccccc21)C(=O)O.CC(C)(Oc1cccc2c1ccn2CCCOc1ccc(-c2noc(-c3ccccc3)n2)cc1)C(=O)O.CC(C)(Oc1cccc2c1ccn2CCCn1c2ccccc2c2ccccc21)C(=O)O.CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C31H32N2O5.C29H27N3O5.C27H26N2O4.C27H26N2O3S.C27H26N2O3/c1-4-10-23-26(16-15-24-28(32-38-29(23)24)21-11-6-5-7-12-21)36-20-9-18-33-19-17-22-25(33)13-8-14-27(22)37-31(2,3)30(34)35;1-29(2,28(33)34)36-25-11-6-10-24-23(25)16-18-32(24)17-7-19-35-22-14-12-20(13-15-22)26-30-27(37-31-26)21-8-4-3-5-9-21;1-27(2,26(30)31)33-23-14-7-11-20-19(23)15-18-28(20)16-8-17-29-21-9-3-5-12-24(21)32-25-13-6-4-10-22(25)29;1-27(2,26(30)31)32-23-12-7-11-20-19(23)15-18-28(20)16-8-17-29-21-9-3-5-13-24(21)33-25-14-6-4-10-22(25)29;1-27(2,26(30)31)32-25-14-7-13-22-21(25)15-18-28(22)16-8-17-29-23-11-5-3-9-19(23)20-10-4-6-12-24(20)29/h5-8,11-17,19H,4,9-10,18,20H2,1-3H3,(H,34,35);3-6,8-16,18H,7,17,19H2,1-2H3,(H,33,34);2*3-7,9-15,18H,8,16-17H2,1-2H3,(H,30,31);3-7,9-15,18H,8,16-17H2,1-2H3,(H,30,31)
InChIKeyLCQMNZUFPHUKIO-UHFFFAOYSA-N
XLogP32.06
TPSA361.35 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002337.77
LogP ≤ 532.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid?
The IUPAC name of 2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid (CID 159311834) is 2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid.
What is the SMILES notation for 2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid?
The canonical SMILES for 2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid is CC(C)(Oc1cccc2c1ccn2CCCN1c2ccccc2Oc2ccccc21)C(=O)O.CC(C)(Oc1cccc2c1ccn2CCCN1c2ccccc2Sc2ccccc21)C(=O)O.CC(C)(Oc1cccc2c1ccn2CCCOc1ccc(-c2noc(-c3ccccc3)n2)cc1)C(=O)O.CC(C)(Oc1cccc2c1ccn2CCCn1c2ccccc2c2ccccc21)C(=O)O.CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(-c3ccccc3)noc12.
What is the InChIKey of 2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid?
The InChIKey is LCQMNZUFPHUKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5.C29H27N3O5.C27H26N2O4.C27H26N2O3S.C27H26N2O3/c1-4-10-23-26(16-15-24-28(32-38-29(23)24)21-11-6-5-7-12-21)36-20-9-18-33-19-17-22-25(33)13-8-14-27(22)37-31(2,3)30(34)35;1-29(2,28(33)34)36-25-11-6-10-24-23(25)16-18-32(24)17-7-19-35-22-14-12-20(13-15-22)26-30-27(37-31-26)21-8-4-3-5-9-21;1-27(2,26(30)31)33-23-14-7-11-20-19(23)15-18-28(20)16-8-17-29-21-9-3-5-12-24(21)32-25-13-6-4-10-22(25)29;1-27(2,26(30)31)32-23-12-7-11-20-19(23)15-18-28(20)16-8-17-29-21-9-3-5-13-24(21)33-25-14-6-4-10-22(25)29;1-27(2,26(30)31)32-25-14-7-13-22-21(25)15-18-28(22)16-8-17-29-23-11-5-3-9-19(23)20-10-4-6-12-24(20)29/h5-8,11-17,19H,4,9-10,18,20H2,1-3H3,(H,34,35);3-6,8-16,18H,7,17,19H2,1-2H3,(H,33,34);2*3-7,9-15,18H,8,16-17H2,1-2H3,(H,30,31);3-7,9-15,18H,8,16-17H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid?
2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid has a molecular weight of 2337.77 g/mol, XLogP of 32.06, 42 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid is sourced from PubChem (CID 159311834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).