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

C110H101F3N4O13 — CID 161282448

IUPAC1-[[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
SMILESCC(C)c1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.COc1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.Cc1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.O=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H29NO3.C27H22F3NO3.C27H25NO4.C27H25NO3/c1-19(2)22-8-6-9-23(16-22)27-25-11-3-4-12-26(25)30(28(27)29(31)32)17-21-7-5-10-24(15-21)33-18-20-13-14-20;28-27(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;1-31-21-8-5-7-20(15-21)25-23-10-2-3-11-24(23)28(26(25)27(29)30)16-19-6-4-9-22(14-19)32-17-18-12-13-18;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/h3-12,15-16,19-20H,13-14,17-18H2,1-2H3,(H,31,32);1-10,13-14,17H,11-12,15-16H2,(H,32,33);2-11,14-15,18H,12-13,16-17H2,1H3,(H,29,30);2-11,14-15,19H,12-13,16-17H2,1H3,(H,29,30)
InChIKeyVFGQKNWXVMQVQU-UHFFFAOYSA-N
MW1744.03 g/mol
LogP25.83
Rot. Bonds30

About 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

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 (PubChem CID 161282448) has the molecular formula C110H101F3N4O13 and a molecular weight of 1744.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID161282448
Molecular FormulaC110H101F3N4O13
Molecular Weight1744.03 g/mol
Exact Mass1742.73
IUPAC Name1-[[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
SMILESCC(C)c1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.COc1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.Cc1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.O=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H29NO3.C27H22F3NO3.C27H25NO4.C27H25NO3/c1-19(2)22-8-6-9-23(16-22)27-25-11-3-4-12-26(25)30(28(27)29(31)32)17-21-7-5-10-24(15-21)33-18-20-13-14-20;28-27(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;1-31-21-8-5-7-20(15-21)25-23-10-2-3-11-24(23)28(26(25)27(29)30)16-19-6-4-9-22(14-19)32-17-18-12-13-18;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/h3-12,15-16,19-20H,13-14,17-18H2,1-2H3,(H,31,32);1-10,13-14,17H,11-12,15-16H2,(H,32,33);2-11,14-15,18H,12-13,16-17H2,1H3,(H,29,30);2-11,14-15,19H,12-13,16-17H2,1H3,(H,29,30)
InChIKeyVFGQKNWXVMQVQU-UHFFFAOYSA-N
XLogP25.83
TPSA215.07 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.03
LogP ≤ 525.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

1-[[4-[[3,5-Bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 9894926
3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic Acid
CID 10115799
3-[4-(Cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
CID 10158776
5-[2-(Cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
CID 10163279
5-(Cyclopropylmethoxymethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
CID 10205625
3-[4-(Cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid
CID 10232422
3-[4-(Cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid
CID 10232423
3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic Acid
CID 10298549
1-[[4-[[3,5-Bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid
CID 21364300
3-[3-(Cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
CID 22676775
1-[[2,4-Bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 22988302
1-[[3-(Cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 24946573

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.COc1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.Cc1cccc(-c2c(C(=O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)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-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?
The InChIKey is VFGQKNWXVMQVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3.C27H22F3NO3.C27H25NO4.C27H25NO3/c1-19(2)22-8-6-9-23(16-22)27-25-11-3-4-12-26(25)30(28(27)29(31)32)17-21-7-5-10-24(15-21)33-18-20-13-14-20;28-27(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;1-31-21-8-5-7-20(15-21)25-23-10-2-3-11-24(23)28(26(25)27(29)30)16-19-6-4-9-22(14-19)32-17-18-12-13-18;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/h3-12,15-16,19-20H,13-14,17-18H2,1-2H3,(H,31,32);1-10,13-14,17H,11-12,15-16H2,(H,32,33);2-11,14-15,18H,12-13,16-17H2,1H3,(H,29,30);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-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?
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 has a molecular weight of 1744.03 g/mol, XLogP of 25.83, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161282448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).