2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid

C79H80F5N9O9 — CID 159145827

IUPAC2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
SMILESCc1c(C2CCC(NC(=O)c3cc4cc(F)ccc4[nH]3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cccc4ncccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(CNC(=O)NC2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1
InChIInChI=1S/C27H26FN3O3.C26H25F2N3O3.C26H29F2N3O3/c1-16-26(22-14-18(28)9-12-24(22)31(16)15-25(32)33)17-7-10-19(11-8-17)30-27(34)21-4-2-6-23-20(21)5-3-13-29-23;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;1-15-3-4-18(22(28)11-15)13-29-26(34)30-20-8-5-17(6-9-20)25-16(2)31(14-24(32)33)23-10-7-19(27)12-21(23)25/h2-6,9,12-14,17,19H,7-8,10-11,15H2,1H3,(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);3-4,7,10-12,17,20H,5-6,8-9,13-14H2,1-2H3,(H,32,33)(H2,29,30,34)
InChIKeyKIQVZXSKVBHQLB-UHFFFAOYSA-N
MW1394.55 g/mol
LogP15.57
Rot. Bonds16

About 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid

2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid (PubChem CID 159145827) has the molecular formula C79H80F5N9O9 and a molecular weight of 1394.55 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-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid.

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-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
PubChem CID159145827
Molecular FormulaC79H80F5N9O9
Molecular Weight1394.55 g/mol
Exact Mass1393.60
IUPAC Name2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
SMILESCc1c(C2CCC(NC(=O)c3cc4cc(F)ccc4[nH]3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cccc4ncccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(CNC(=O)NC2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1
InChIInChI=1S/C27H26FN3O3.C26H25F2N3O3.C26H29F2N3O3/c1-16-26(22-14-18(28)9-12-24(22)31(16)15-25(32)33)17-7-10-19(11-8-17)30-27(34)21-4-2-6-23-20(21)5-3-13-29-23;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;1-15-3-4-18(22(28)11-15)13-29-26(34)30-20-8-5-17(6-9-20)25-16(2)31(14-24(32)33)23-10-7-19(27)12-21(23)25/h2-6,9,12-14,17,19H,7-8,10-11,15H2,1H3,(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);3-4,7,10-12,17,20H,5-6,8-9,13-14H2,1-2H3,(H,32,33)(H2,29,30,34)
InChIKeyKIQVZXSKVBHQLB-UHFFFAOYSA-N
XLogP15.57
TPSA254.70 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.55
LogP ≤ 515.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid with MolForge

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Related Compounds

2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[(2-naphthalen-2-ylacetyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetic acid
CID 168280167
2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetic acid
CID 168295698
US9783573, Example 51
CID 118507521
US9783573, Example 53
CID 118497948
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
4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 73099371
(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
(2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 87971218
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid
CID 87971652
4-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide
CID 90089752
4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide
CID 123813580

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-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
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-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid (CID 159145827) is 2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid.
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-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
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-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid is Cc1c(C2CCC(NC(=O)c3cc4cc(F)ccc4[nH]3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cccc4ncccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(CNC(=O)NC2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.
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-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
The InChIKey is KIQVZXSKVBHQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3.C26H25F2N3O3.C26H29F2N3O3/c1-16-26(22-14-18(28)9-12-24(22)31(16)15-25(32)33)17-7-10-19(11-8-17)30-27(34)21-4-2-6-23-20(21)5-3-13-29-23;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;1-15-3-4-18(22(28)11-15)13-29-26(34)30-20-8-5-17(6-9-20)25-16(2)31(14-24(32)33)23-10-7-19(27)12-21(23)25/h2-6,9,12-14,17,19H,7-8,10-11,15H2,1H3,(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);3-4,7,10-12,17,20H,5-6,8-9,13-14H2,1-2H3,(H,32,33)(H2,29,30,34).
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-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
2-[5-fluoro-3-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid has a molecular weight of 1394.55 g/mol, XLogP of 15.57, 16 rotatable bonds, 8 hydrogen bond donors, and 10 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-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid is sourced from PubChem (CID 159145827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).