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

C32H30F3NO4 — CID 24946746

IUPAC1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(Cc2cccc(C(F)(F)F)c2)c2ccccc2n1Cc1cc(OCC2CC2)cc(OCC2CC2)c1
InChIInChI=1S/C32H30F3NO4/c33-32(34,35)24-5-3-4-22(12-24)15-28-27-6-1-2-7-29(27)36(30(28)31(37)38)17-23-13-25(39-18-20-8-9-20)16-26(14-23)40-19-21-10-11-21/h1-7,12-14,16,20-21H,8-11,15,17-19H2,(H,37,38)
InChIKeyHFKPWXFAYSDYJL-UHFFFAOYSA-N
MW549.59 g/mol
LogP7.57
Rot. Bonds11

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

1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 24946746) has the molecular formula C32H30F3NO4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID24946746
Molecular FormulaC32H30F3NO4
Molecular Weight549.59 g/mol
Exact Mass549.21
IUPAC Name1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(Cc2cccc(C(F)(F)F)c2)c2ccccc2n1Cc1cc(OCC2CC2)cc(OCC2CC2)c1
InChIInChI=1S/C32H30F3NO4/c33-32(34,35)24-5-3-4-22(12-24)15-28-27-6-1-2-7-29(27)36(30(28)31(37)38)17-23-13-25(39-18-20-8-9-20)16-26(14-23)40-19-21-10-11-21/h1-7,12-14,16,20-21H,8-11,15,17-19H2,(H,37,38)
InChIKeyHFKPWXFAYSDYJL-UHFFFAOYSA-N
XLogP7.57
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 24946746) is 1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1c(Cc2cccc(C(F)(F)F)c2)c2ccccc2n1Cc1cc(OCC2CC2)cc(OCC2CC2)c1.
What is the InChIKey of 1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is HFKPWXFAYSDYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO4/c33-32(34,35)24-5-3-4-22(12-24)15-28-27-6-1-2-7-29(27)36(30(28)31(37)38)17-23-13-25(39-18-20-8-9-20)16-26(14-23)40-19-21-10-11-21/h1-7,12-14,16,20-21H,8-11,15,17-19H2,(H,37,38).
What are the key properties of 1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 549.59 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 24946746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).