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

C34H31F3N2O4 — CID 24946573

IUPAC1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(Cc2cccc(C(F)(F)F)c2)c2ccccc2n1Cc1cc(OCCn2cccc2)cc(OCC2CC2)c1
InChIInChI=1S/C34H31F3N2O4/c35-34(36,37)26-7-5-6-24(16-26)19-30-29-8-1-2-9-31(29)39(32(30)33(40)41)21-25-17-27(42-15-14-38-12-3-4-13-38)20-28(18-25)43-22-23-10-11-23/h1-9,12-13,16-18,20,23H,10-11,14-15,19,21-22H2,(H,40,41)
InChIKeyIBCIGBWQPOWRLO-UHFFFAOYSA-N
MW588.63 g/mol
LogP7.67
Rot. Bonds12

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

1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 24946573) has the molecular formula C34H31F3N2O4 and a molecular weight of 588.63 g/mol. Its IUPAC name is 1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID24946573
Molecular FormulaC34H31F3N2O4
Molecular Weight588.63 g/mol
Exact Mass588.22
IUPAC Name1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(Cc2cccc(C(F)(F)F)c2)c2ccccc2n1Cc1cc(OCCn2cccc2)cc(OCC2CC2)c1
InChIInChI=1S/C34H31F3N2O4/c35-34(36,37)26-7-5-6-24(16-26)19-30-29-8-1-2-9-31(29)39(32(30)33(40)41)21-25-17-27(42-15-14-38-12-3-4-13-38)20-28(18-25)43-22-23-10-11-23/h1-9,12-13,16-18,20,23H,10-11,14-15,19,21-22H2,(H,40,41)
InChIKeyIBCIGBWQPOWRLO-UHFFFAOYSA-N
XLogP7.67
TPSA65.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 24946573) is 1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1c(Cc2cccc(C(F)(F)F)c2)c2ccccc2n1Cc1cc(OCCn2cccc2)cc(OCC2CC2)c1.
What is the InChIKey of 1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is IBCIGBWQPOWRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N2O4/c35-34(36,37)26-7-5-6-24(16-26)19-30-29-8-1-2-9-31(29)39(32(30)33(40)41)21-25-17-27(42-15-14-38-12-3-4-13-38)20-28(18-25)43-22-23-10-11-23/h1-9,12-13,16-18,20,23H,10-11,14-15,19,21-22H2,(H,40,41).
What are the key properties of 1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 588.63 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 24946573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).