sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate

C110H109F4N12NaO11 — CID 158975300

IUPACsodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate
SMILESCC(=O)N(Cc1ccc2ccccc2n1)C1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1.Cc1c(C2CCC(NC(=O)c3ccnc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cnc4ccccc4c3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NCc3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)[O-].[Na+]
InChIInChI=1S/C29H30FN3O3.2C27H26FN3O3.C27H28FN3O2.Na/c1-18-29(25-15-22(30)10-14-27(25)32(18)17-28(35)36)21-8-12-24(13-9-21)33(19(2)34)16-23-11-7-20-5-3-4-6-26(20)31-23;1-16-26(22-13-20(28)8-11-24(22)31(16)15-25(32)33)17-6-9-21(10-7-17)30-27(34)19-12-18-4-2-3-5-23(18)29-14-19;1-16-26(22-14-18(28)8-11-24(22)31(16)15-25(32)33)17-6-9-19(10-7-17)30-27(34)21-12-13-29-23-5-3-2-4-20(21)23;1-17-27(23-14-20(28)9-13-25(23)31(17)16-26(32)33)19-7-10-21(11-8-19)29-15-22-12-6-18-4-2-3-5-24(18)30-22;/h3-7,10-11,14-15,21,24H,8-9,12-13,16-17H2,1-2H3,(H,35,36);2-5,8,11-14,17,21H,6-7,9-10,15H2,1H3,(H,30,34)(H,32,33);2-5,8,11-14,17,19H,6-7,9-10,15H2,1H3,(H,30,34)(H,32,33);2-6,9,12-14,19,21,29H,7-8,10-11,15-16H2,1H3,(H,32,33);/q;;;;+1/p-1
InChIKeyJOHXFZQTIYZEPE-UHFFFAOYSA-M
MW1874.14 g/mol
LogP17.36
Rot. Bonds22

About sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate

sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate (PubChem CID 158975300) has the molecular formula C110H109F4N12NaO11 and a molecular weight of 1874.14 g/mol. Its IUPAC name is sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate.

Molecular Properties

Compound Namesodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate
PubChem CID158975300
Molecular FormulaC110H109F4N12NaO11
Molecular Weight1874.14 g/mol
Exact Mass1872.82
IUPAC Namesodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate
SMILESCC(=O)N(Cc1ccc2ccccc2n1)C1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1.Cc1c(C2CCC(NC(=O)c3ccnc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cnc4ccccc4c3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NCc3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)[O-].[Na+]
InChIInChI=1S/C29H30FN3O3.2C27H26FN3O3.C27H28FN3O2.Na/c1-18-29(25-15-22(30)10-14-27(25)32(18)17-28(35)36)21-8-12-24(13-9-21)33(19(2)34)16-23-11-7-20-5-3-4-6-26(20)31-23;1-16-26(22-13-20(28)8-11-24(22)31(16)15-25(32)33)17-6-9-21(10-7-17)30-27(34)19-12-18-4-2-3-5-23(18)29-14-19;1-16-26(22-14-18(28)8-11-24(22)31(16)15-25(32)33)17-6-9-19(10-7-17)30-27(34)21-12-13-29-23-5-3-2-4-20(21)23;1-17-27(23-14-20(28)9-13-25(23)31(17)16-26(32)33)19-7-10-21(11-8-19)29-15-22-12-6-18-4-2-3-5-24(18)30-22;/h3-7,10-11,14-15,21,24H,8-9,12-13,16-17H2,1-2H3,(H,35,36);2-5,8,11-14,17,21H,6-7,9-10,15H2,1H3,(H,30,34)(H,32,33);2-5,8,11-14,17,19H,6-7,9-10,15H2,1H3,(H,30,34)(H,32,33);2-6,9,12-14,19,21,29H,7-8,10-11,15-16H2,1H3,(H,32,33);/q;;;;+1/p-1
InChIKeyJOHXFZQTIYZEPE-UHFFFAOYSA-M
XLogP17.36
TPSA313.85 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001874.14
LogP ≤ 517.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate with MolForge

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Related Compounds

Spantide
CID 44458789
(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768776
US20240335431, Example 41
CID 172193219
US20240335431, Example 38
CID 172193269
US20240335431, Example 33
CID 172193341
US20240335431, Example 34
CID 172193360
US20240335431, Example 32
CID 172193425
(2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]pyrrolidine-2-carboxamide
CID 71598194
(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779514
(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779516
(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779520
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(5-pyridin-4-yl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44624326

Frequently Asked Questions

What is the IUPAC name of sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate?
The IUPAC name of sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate (CID 158975300) is sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate.
What is the SMILES notation for sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate?
The canonical SMILES for sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate is CC(=O)N(Cc1ccc2ccccc2n1)C1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1.Cc1c(C2CCC(NC(=O)c3ccnc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cnc4ccccc4c3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NCc3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)[O-].[Na+].
What is the InChIKey of sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate?
The InChIKey is JOHXFZQTIYZEPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30FN3O3.2C27H26FN3O3.C27H28FN3O2.Na/c1-18-29(25-15-22(30)10-14-27(25)32(18)17-28(35)36)21-8-12-24(13-9-21)33(19(2)34)16-23-11-7-20-5-3-4-6-26(20)31-23;1-16-26(22-13-20(28)8-11-24(22)31(16)15-25(32)33)17-6-9-21(10-7-17)30-27(34)19-12-18-4-2-3-5-23(18)29-14-19;1-16-26(22-14-18(28)8-11-24(22)31(16)15-25(32)33)17-6-9-19(10-7-17)30-27(34)21-12-13-29-23-5-3-2-4-20(21)23;1-17-27(23-14-20(28)9-13-25(23)31(17)16-26(32)33)19-7-10-21(11-8-19)29-15-22-12-6-18-4-2-3-5-24(18)30-22;/h3-7,10-11,14-15,21,24H,8-9,12-13,16-17H2,1-2H3,(H,35,36);2-5,8,11-14,17,21H,6-7,9-10,15H2,1H3,(H,30,34)(H,32,33);2-5,8,11-14,17,19H,6-7,9-10,15H2,1H3,(H,30,34)(H,32,33);2-6,9,12-14,19,21,29H,7-8,10-11,15-16H2,1H3,(H,32,33);/q;;;;+1/p-1.
What are the key properties of sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate?
sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate has a molecular weight of 1874.14 g/mol, XLogP of 17.36, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-3-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-4-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate is sourced from PubChem (CID 158975300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).