3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid

C133H126Cl4F9N13O14 — CID 158485206

IUPAC3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
SMILESCCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(C(F)(F)F)cn1.CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(-c2ccc(C(F)(F)F)cc2)c1.CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1C(C)c1ccc(C(C)(C)C)cc1.CCCC(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)C(=O)c1cc2cc(Cl)ccc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C37H32ClF3N2O4.C36H41ClN2O4.C30H26ClF3N6O2.C30H27ClF3N3O4/c1-2-4-27(19-23-7-9-25(10-8-23)36(47)42-18-17-34(44)45)35(46)33-22-28-20-30(38)15-16-32(28)43(33)31-6-3-5-26(21-31)24-11-13-29(14-12-24)37(39,40)41;1-6-7-27(20-24-8-10-26(11-9-24)35(43)38-19-18-33(40)41)34(42)32-22-28-21-30(37)16-17-31(28)39(32)23(2)25-12-14-29(15-13-25)36(3,4)5;1-2-3-21(14-18-4-8-20(9-5-18)28(42)35-29-36-38-39-37-29)27(41)26-16-22-15-24(31)12-13-25(22)40(26)17-19-6-10-23(11-7-19)30(32,33)34;1-2-3-20(14-18-4-6-19(7-5-18)29(41)35-13-12-27(38)39)28(40)25-16-21-15-23(31)9-10-24(21)37(25)26-11-8-22(17-36-26)30(32,33)34/h3,5-16,20-22,27H,2,4,17-19H2,1H3,(H,42,47)(H,44,45);8-17,21-23,27H,6-7,18-20H2,1-5H3,(H,38,43)(H,40,41);4-13,15-16,21H,2-3,14,17H2,1H3,(H2,35,36,37,38,39,42);4-11,15-17,20H,2-3,12-14H2,1H3,(H,35,41)(H,38,39)
InChIKeyHHZYSBBIAYAGKK-UHFFFAOYSA-N
MW2443.34 g/mol
LogP30.98
Rot. Bonds45

About 3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid

3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 158485206) has the molecular formula C133H126Cl4F9N13O14 and a molecular weight of 2443.34 g/mol. Its IUPAC name is 3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
PubChem CID158485206
Molecular FormulaC133H126Cl4F9N13O14
Molecular Weight2443.34 g/mol
Exact Mass2439.82
IUPAC Name3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
SMILESCCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(C(F)(F)F)cn1.CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(-c2ccc(C(F)(F)F)cc2)c1.CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1C(C)c1ccc(C(C)(C)C)cc1.CCCC(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)C(=O)c1cc2cc(Cl)ccc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C37H32ClF3N2O4.C36H41ClN2O4.C30H26ClF3N6O2.C30H27ClF3N3O4/c1-2-4-27(19-23-7-9-25(10-8-23)36(47)42-18-17-34(44)45)35(46)33-22-28-20-30(38)15-16-32(28)43(33)31-6-3-5-26(21-31)24-11-13-29(14-12-24)37(39,40)41;1-6-7-27(20-24-8-10-26(11-9-24)35(43)38-19-18-33(40)41)34(42)32-22-28-21-30(37)16-17-31(28)39(32)23(2)25-12-14-29(15-13-25)36(3,4)5;1-2-3-21(14-18-4-8-20(9-5-18)28(42)35-29-36-38-39-37-29)27(41)26-16-22-15-24(31)12-13-25(22)40(26)17-19-6-10-23(11-7-19)30(32,33)34;1-2-3-20(14-18-4-6-19(7-5-18)29(41)35-13-12-27(38)39)28(40)25-16-21-15-23(31)9-10-24(21)37(25)26-11-8-22(17-36-26)30(32,33)34/h3,5-16,20-22,27H,2,4,17-19H2,1H3,(H,42,47)(H,44,45);8-17,21-23,27H,6-7,18-20H2,1-5H3,(H,38,43)(H,40,41);4-13,15-16,21H,2-3,14,17H2,1H3,(H2,35,36,37,38,39,42);4-11,15-17,20H,2-3,12-14H2,1H3,(H,35,41)(H,38,39)
InChIKeyHHZYSBBIAYAGKK-UHFFFAOYSA-N
XLogP30.98
TPSA383.65 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002443.34
LogP ≤ 530.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid (CID 158485206) is 3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid is CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(C(F)(F)F)cn1.CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(-c2ccc(C(F)(F)F)cc2)c1.CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1C(C)c1ccc(C(C)(C)C)cc1.CCCC(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)C(=O)c1cc2cc(Cl)ccc2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
The InChIKey is HHZYSBBIAYAGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF3N2O4.C36H41ClN2O4.C30H26ClF3N6O2.C30H27ClF3N3O4/c1-2-4-27(19-23-7-9-25(10-8-23)36(47)42-18-17-34(44)45)35(46)33-22-28-20-30(38)15-16-32(28)43(33)31-6-3-5-26(21-31)24-11-13-29(14-12-24)37(39,40)41;1-6-7-27(20-24-8-10-26(11-9-24)35(43)38-19-18-33(40)41)34(42)32-22-28-21-30(37)16-17-31(28)39(32)23(2)25-12-14-29(15-13-25)36(3,4)5;1-2-3-21(14-18-4-8-20(9-5-18)28(42)35-29-36-38-39-37-29)27(41)26-16-22-15-24(31)12-13-25(22)40(26)17-19-6-10-23(11-7-19)30(32,33)34;1-2-3-20(14-18-4-6-19(7-5-18)29(41)35-13-12-27(38)39)28(40)25-16-21-15-23(31)9-10-24(21)37(25)26-11-8-22(17-36-26)30(32,33)34/h3,5-16,20-22,27H,2,4,17-19H2,1H3,(H,42,47)(H,44,45);8-17,21-23,27H,6-7,18-20H2,1-5H3,(H,38,43)(H,40,41);4-13,15-16,21H,2-3,14,17H2,1H3,(H2,35,36,37,38,39,42);4-11,15-17,20H,2-3,12-14H2,1H3,(H,35,41)(H,38,39).
What are the key properties of 3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 2443.34 g/mol, XLogP of 30.98, 45 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[1-[1-(4-tert-butylphenyl)ethyl]-5-chloroindole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;4-[2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carbonyl]pentyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[5-chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 158485206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).