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

C81H69F6N3O9 — CID 159089070

IUPAC1-[[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
SMILESCc1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.O=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.O=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/2C27H22F3NO3.C27H25NO3/c28-27(29,30)20-7-3-5-18(13-20)15-31-23-10-2-1-9-22(23)24(25(31)26(32)33)19-6-4-8-21(14-19)34-16-17-11-12-17;28-27(29,30)20-5-3-4-18(14-20)15-31-23-7-2-1-6-22(23)24(25(31)26(32)33)19-10-12-21(13-11-19)34-16-17-8-9-17;1-18-6-4-8-21(14-18)25-23-10-2-3-11-24(23)28(26(25)27(29)30)16-20-7-5-9-22(15-20)31-17-19-12-13-19/h1-10,13-14,17H,11-12,15-16H2,(H,32,33);1-7,10-14,17H,8-9,15-16H2,(H,32,33);2-11,14-15,19H,12-13,16-17H2,1H3,(H,29,30)
InChIKeyKBVBHLJXNYMUHG-UHFFFAOYSA-N
MW1342.44 g/mol
LogP19.88
Rot. Bonds21

About 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

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 (PubChem CID 159089070) has the molecular formula C81H69F6N3O9 and a molecular weight of 1342.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID159089070
Molecular FormulaC81H69F6N3O9
Molecular Weight1342.44 g/mol
Exact Mass1341.49
IUPAC Name1-[[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
SMILESCc1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.O=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.O=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/2C27H22F3NO3.C27H25NO3/c28-27(29,30)20-7-3-5-18(13-20)15-31-23-10-2-1-9-22(23)24(25(31)26(32)33)19-6-4-8-21(14-19)34-16-17-11-12-17;28-27(29,30)20-5-3-4-18(14-20)15-31-23-7-2-1-6-22(23)24(25(31)26(32)33)19-10-12-21(13-11-19)34-16-17-8-9-17;1-18-6-4-8-21(14-18)25-23-10-2-3-11-24(23)28(26(25)27(29)30)16-20-7-5-9-22(15-20)31-17-19-12-13-19/h1-10,13-14,17H,11-12,15-16H2,(H,32,33);1-7,10-14,17H,8-9,15-16H2,(H,32,33);2-11,14-15,19H,12-13,16-17H2,1H3,(H,29,30)
InChIKeyKBVBHLJXNYMUHG-UHFFFAOYSA-N
XLogP19.88
TPSA154.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001342.44
LogP ≤ 519.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

3-(1,3-Benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-6-phenylmethoxyindole-2-carboxylic acid
CID 9850566
1-Benzo[1,2,5]thiadiazol-5-ylmethyl-3-(4-methoxy-phenyl)-5-propoxy-1H-indole-2-carboxylic acid
CID 10310877
3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmethyl-5-propoxy-1H-indole-2-carboxylic acid
CID 44266552
5-(4-Cyclohexylphenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 44585955
1-Benzyl-5-[3-(4-octylphenoxy)-2-oxopropoxy]indole-2-carboxylic acid
CID 44452316
3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmethyl-5-benzyloxy-1H-indole-2-carboxylic acid
CID 44266542
3-(2-Fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 71592085
3-Benzo[1,3]dioxol-5-yl-5-benzyloxy-1-(4-methoxy-benzyl)-1H-indole-2-carboxylic acid
CID 44266537
1-(2,1,3-Benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid
CID 9868831
3-(2,1,3-Benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10151694
3-(2,1,3-Benzothiadiazol-5-yl)-1-[(4-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid
CID 10217349
1-[[4-[[3,5-Bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 9894926

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.O=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.O=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is KBVBHLJXNYMUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H22F3NO3.C27H25NO3/c28-27(29,30)20-7-3-5-18(13-20)15-31-23-10-2-1-9-22(23)24(25(31)26(32)33)19-6-4-8-21(14-19)34-16-17-11-12-17;28-27(29,30)20-5-3-4-18(14-20)15-31-23-7-2-1-6-22(23)24(25(31)26(32)33)19-10-12-21(13-11-19)34-16-17-8-9-17;1-18-6-4-8-21(14-18)25-23-10-2-3-11-24(23)28(26(25)27(29)30)16-20-7-5-9-22(15-20)31-17-19-12-13-19/h1-10,13-14,17H,11-12,15-16H2,(H,32,33);1-7,10-14,17H,8-9,15-16H2,(H,32,33);2-11,14-15,19H,12-13,16-17H2,1H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 1342.44 g/mol, XLogP of 19.88, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159089070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).