2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride

C80H80Cl3F4N9O9 — CID 158197489

IUPAC2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride
SMILESCc1c(C2CCC(NC(=O)c3cc4cc(F)ccc4[nH]3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3ccnc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cnc4ccccc4c3)CC2)c2cc(F)ccc2n1CC(=O)O.Cl.Cl.Cl
InChIInChI=1S/2C27H26FN3O3.C26H25F2N3O3.3ClH/c1-16-26(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;1-14-25(20-12-18(28)5-9-23(20)31(14)13-24(32)33)15-2-6-19(7-3-15)29-26(34)22-11-16-10-17(27)4-8-21(16)30-22;;;/h2-5,8,11-14,17,21H,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);4-5,8-12,15,19,30H,2-3,6-7,13H2,1H3,(H,29,34)(H,32,33);3*1H
InChIKeyRZRBXEHPBVZHQE-UHFFFAOYSA-N
MW1493.92 g/mol
LogP16.87
Rot. Bonds15

About 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride

2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride (PubChem CID 158197489) has the molecular formula C80H80Cl3F4N9O9 and a molecular weight of 1493.92 g/mol. Its IUPAC name is 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride.

Molecular Properties

Compound Name2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride
PubChem CID158197489
Molecular FormulaC80H80Cl3F4N9O9
Molecular Weight1493.92 g/mol
Exact Mass1491.51
IUPAC Name2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride
SMILESCc1c(C2CCC(NC(=O)c3cc4cc(F)ccc4[nH]3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3ccnc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cnc4ccccc4c3)CC2)c2cc(F)ccc2n1CC(=O)O.Cl.Cl.Cl
InChIInChI=1S/2C27H26FN3O3.C26H25F2N3O3.3ClH/c1-16-26(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;1-14-25(20-12-18(28)5-9-23(20)31(14)13-24(32)33)15-2-6-19(7-3-15)29-26(34)22-11-16-10-17(27)4-8-21(16)30-22;;;/h2-5,8,11-14,17,21H,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);4-5,8-12,15,19,30H,2-3,6-7,13H2,1H3,(H,29,34)(H,32,33);3*1H
InChIKeyRZRBXEHPBVZHQE-UHFFFAOYSA-N
XLogP16.87
TPSA255.56 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001493.92
LogP ≤ 516.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride 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
(2S)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768790
(3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide
CID 118736407
N-[2-[(2S,4S)-4-acetamido-2-[[(3S,5S)-1-[2-(acridine-9-carbonylamino)acetyl]-5-[[(3S,5S)-1-[2-(acridine-9-carbonylamino)acetyl]-5-carbamoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-10H-indolo[3,2-b]quinoline-11-carboxamide
CID 44452788
N-[2-[(2S,4S)-4-[[(2S,4S)-4-acetamido-1-[2-(acridine-9-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-[[(3S,5S)-1-[2-(acridine-9-carbonylamino)acetyl]-5-carbamoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-10H-indolo[3,2-b]quinoline-11-carboxamide
CID 44452812
N-[2-[(2S,4S)-4-[[(2S,4S)-4-[[(2S,4S)-4-acetamido-1-[2-(acridine-9-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1-[2-(acridine-9-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-10H-indolo[3,2-b]quinoline-11-carboxamide
CID 44452836
2-[4-[2-[[6-[[(2S)-1-[[6-[[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-[2-[(3-fluoro-4-methylphenyl)methylamino]acetyl]piperidin-4-yl]carbamoyl]-2-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177893169
2-[4-[2-[[6-[[(2S)-1-[[4-[[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-[2-[(3-fluoro-4-methylphenyl)methylamino]acetyl]piperidin-4-yl]carbamoyl]-2-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177893170
(2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]pyrrolidine-2-carboxamide
CID 71598193
(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)-2-[[1-[2-[1-[[4-[[3-[2-[(2S)-2-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129901230

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride?
The IUPAC name of 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride (CID 158197489) is 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride.
What is the SMILES notation for 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride?
The canonical SMILES for 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride is Cc1c(C2CCC(NC(=O)c3cc4cc(F)ccc4[nH]3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3ccnc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cnc4ccccc4c3)CC2)c2cc(F)ccc2n1CC(=O)O.Cl.Cl.Cl.
What is the InChIKey of 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride?
The InChIKey is RZRBXEHPBVZHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26FN3O3.C26H25F2N3O3.3ClH/c1-16-26(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;1-14-25(20-12-18(28)5-9-23(20)31(14)13-24(32)33)15-2-6-19(7-3-15)29-26(34)22-11-16-10-17(27)4-8-21(16)30-22;;;/h2-5,8,11-14,17,21H,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);4-5,8-12,15,19,30H,2-3,6-7,13H2,1H3,(H,29,34)(H,32,33);3*1H.
What are the key properties of 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride?
2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride has a molecular weight of 1493.92 g/mol, XLogP of 16.87, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-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;trihydrochloride is sourced from PubChem (CID 158197489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).