3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C81H68F6N4O10S — CID 159310467

IUPAC3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-c3cccc(N(C)C(=O)C4CC4)c3)c3ccccc32)c1.O=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1cccc(OC(F)(F)F)c1.O=C(O)c1c(-c2ccc(SC3CC3)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26N2O4.C27H22F3NO4.C26H20F3NO2S/c1-29(27(31)19-13-14-19)21-9-6-8-20(16-21)25-23-11-3-4-12-24(23)30(26(25)28(32)33)17-18-7-5-10-22(15-18)34-2;28-27(29,30)35-21-5-3-4-18(14-21)15-31-23-7-2-1-6-22(23)24(25(31)26(32)33)19-10-12-20(13-11-19)34-16-17-8-9-17;27-26(28,29)18-5-3-4-16(14-18)15-30-22-7-2-1-6-21(22)23(24(30)25(31)32)17-8-10-19(11-9-17)33-20-12-13-20/h3-12,15-16,19H,13-14,17H2,1-2H3,(H,32,33);1-7,10-14,17H,8-9,15-16H2,(H,32,33);1-11,14,20H,12-13,15H2,(H,31,32)
InChIKeyLCLWSMQWSGZNGP-UHFFFAOYSA-N
MW1403.51 g/mol
LogP19.51
Rot. Bonds21

About 3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 159310467) has the molecular formula C81H68F6N4O10S and a molecular weight of 1403.51 g/mol. Its IUPAC name is 3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID159310467
Molecular FormulaC81H68F6N4O10S
Molecular Weight1403.51 g/mol
Exact Mass1402.46
IUPAC Name3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-c3cccc(N(C)C(=O)C4CC4)c3)c3ccccc32)c1.O=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1cccc(OC(F)(F)F)c1.O=C(O)c1c(-c2ccc(SC3CC3)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26N2O4.C27H22F3NO4.C26H20F3NO2S/c1-29(27(31)19-13-14-19)21-9-6-8-20(16-21)25-23-11-3-4-12-24(23)30(26(25)28(32)33)17-18-7-5-10-22(15-18)34-2;28-27(29,30)35-21-5-3-4-18(14-21)15-31-23-7-2-1-6-22(23)24(25(31)26(32)33)19-10-12-20(13-11-19)34-16-17-8-9-17;27-26(28,29)18-5-3-4-16(14-18)15-30-22-7-2-1-6-21(22)23(24(30)25(31)32)17-8-10-19(11-9-17)33-20-12-13-20/h3-12,15-16,19H,13-14,17H2,1-2H3,(H,32,33);1-7,10-14,17H,8-9,15-16H2,(H,32,33);1-11,14,20H,12-13,15H2,(H,31,32)
InChIKeyLCLWSMQWSGZNGP-UHFFFAOYSA-N
XLogP19.51
TPSA174.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.51
LogP ≤ 519.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid with MolForge

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Related Compounds

5-(Carboxymethoxy)-3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-(2-phenylmethoxyethoxy)indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid
CID 157595355
3-(4-Cyclopropylphenyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-cyclopropylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid;3-[4-(furan-2-yl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 158261569
1-[[3-(Cyclopropylmethoxy)phenyl]methyl]-3-(3-methylphenyl)indole-2-carboxylic acid;3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 159089070
3-[3-(Cyclopentanecarbonylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[3-(cyclopropylcarbamoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 159586237
3-[3-[Cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 160009830
3-[3-(Cyclopentanecarbonylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[3-(cyclopropylcarbamoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 160330564
3-(4-Methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid
CID 160973352
1-[[3-(Cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid;1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methylphenyl)indole-2-carboxylic acid;1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-propan-2-ylphenyl)indole-2-carboxylic acid;3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 161282448
N-butyl-2-(phenoxymethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxamide;2-(phenoxymethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid
CID 161760817
3-(4-Tert-butylphenyl)-5-[(cyclopropylamino)methyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-[2-(cyclopropylmethoxy)ethyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-prop-2-enoxyindole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid
CID 161856358
3-(4-tert-butylphenyl)-1-[(3-cyclopentyloxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[(E)-2-phenylethenyl]indole-2-carboxylic acid
CID 162032219
5-[(4-Tert-butylphenyl)methoxy]-3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;5-[(4-carboxyphenyl)methoxy]-3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-(2-phenylethoxy)indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid
CID 162067008

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 159310467) is 3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)O)c(-c3cccc(N(C)C(=O)C4CC4)c3)c3ccccc32)c1.O=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1cccc(OC(F)(F)F)c1.O=C(O)c1c(-c2ccc(SC3CC3)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is LCLWSMQWSGZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4.C27H22F3NO4.C26H20F3NO2S/c1-29(27(31)19-13-14-19)21-9-6-8-20(16-21)25-23-11-3-4-12-24(23)30(26(25)28(32)33)17-18-7-5-10-22(15-18)34-2;28-27(29,30)35-21-5-3-4-18(14-21)15-31-23-7-2-1-6-22(23)24(25(31)26(32)33)19-10-12-20(13-11-19)34-16-17-8-9-17;27-26(28,29)18-5-3-4-16(14-18)15-30-22-7-2-1-6-21(22)23(24(30)25(31)32)17-8-10-19(11-9-17)33-20-12-13-20/h3-12,15-16,19H,13-14,17H2,1-2H3,(H,32,33);1-7,10-14,17H,8-9,15-16H2,(H,32,33);1-11,14,20H,12-13,15H2,(H,31,32).
What are the key properties of 3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 1403.51 g/mol, XLogP of 19.51, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropanecarbonyl(methyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid;3-(4-cyclopropylsulfanylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 159310467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).