1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C34H36F3NO6 — CID 24946574

IUPAC1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCOCCOCCCOc1cc(Cn2c(C(=O)O)c(Cc3cccc(C(F)(F)F)c3)c3ccccc32)cc(OCC2CC2)c1
InChIInChI=1S/C34H36F3NO6/c1-41-14-15-42-12-5-13-43-27-17-25(18-28(20-27)44-22-23-10-11-23)21-38-31-9-3-2-8-29(31)30(32(38)33(39)40)19-24-6-4-7-26(16-24)34(35,36)37/h2-4,6-9,16-18,20,23H,5,10-15,19,21-22H2,1H3,(H,39,40)
InChIKeyUYMOJZWVJWGHGD-UHFFFAOYSA-N
MW611.66 g/mol
LogP7.22
Rot. Bonds16

About 1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 24946574) has the molecular formula C34H36F3NO6 and a molecular weight of 611.66 g/mol. Its IUPAC name is 1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID24946574
Molecular FormulaC34H36F3NO6
Molecular Weight611.66 g/mol
Exact Mass611.25
IUPAC Name1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCOCCOCCCOc1cc(Cn2c(C(=O)O)c(Cc3cccc(C(F)(F)F)c3)c3ccccc32)cc(OCC2CC2)c1
InChIInChI=1S/C34H36F3NO6/c1-41-14-15-42-12-5-13-43-27-17-25(18-28(20-27)44-22-23-10-11-23)21-38-31-9-3-2-8-29(31)30(32(38)33(39)40)19-24-6-4-7-26(16-24)34(35,36)37/h2-4,6-9,16-18,20,23H,5,10-15,19,21-22H2,1H3,(H,39,40)
InChIKeyUYMOJZWVJWGHGD-UHFFFAOYSA-N
XLogP7.22
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[7-(2-Methoxycarbonyl-5-phenylmethoxyindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 9831523
1-Methyl-5-phenoxyindole-2-carboxylic acid
CID 4983876
1-Methyl-5-(3-methylphenoxy)indole-2-carboxylic acid
CID 5019869
5-[3-(1-Benzylpiperidin-4-yl)propoxy]-1-methylindole-2-carboxylic acid
CID 76325640
1-Methyl-5-phenylmethoxyindole-2-carboxylic acid
CID 4777878
1-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 10599324
1-Methyl-3-[3-(1-naphthalenyloxy)propyl]-1h-indole-2-carboxylic acid
CID 25100590
Ethyl 2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetate
CID 51346854
1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56668807
1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56950982
1-[3-(1-Naphthalenyloxy)propyl]-1h-indole-2-carboxylic acid
CID 67316207
1-Benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 71545828

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 24946574) is 1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is COCCOCCCOc1cc(Cn2c(C(=O)O)c(Cc3cccc(C(F)(F)F)c3)c3ccccc32)cc(OCC2CC2)c1.
What is the InChIKey of 1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is UYMOJZWVJWGHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3NO6/c1-41-14-15-42-12-5-13-43-27-17-25(18-28(20-27)44-22-23-10-11-23)21-38-31-9-3-2-8-29(31)30(32(38)33(39)40)19-24-6-4-7-26(16-24)34(35,36)37/h2-4,6-9,16-18,20,23H,5,10-15,19,21-22H2,1H3,(H,39,40).
What are the key properties of 1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 611.66 g/mol, XLogP of 7.22, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(cyclopropylmethoxy)-5-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 24946574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).