ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid

C28H23F3N2O5 — CID 160873914

IUPACethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid
SMILESCCOC(=O)c1cc2c(C(F)(F)F)cc(OCc3ccccc3)cc2[nH]1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C19H16F3NO3.C9H7NO2/c1-2-25-18(24)17-10-14-15(19(20,21)22)8-13(9-16(14)23-17)26-11-12-6-4-3-5-7-12;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h3-10,23H,2,11H2,1H3;1-5,10H,(H,11,12)
InChIKeySMCZQWZINJZUDO-UHFFFAOYSA-N
MW524.50 g/mol
LogP6.81
Rot. Bonds6

About ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid

ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid (PubChem CID 160873914) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid
PubChem CID160873914
Molecular FormulaC28H23F3N2O5
Molecular Weight524.50 g/mol
Exact Mass524.16
IUPAC Nameethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid
SMILESCCOC(=O)c1cc2c(C(F)(F)F)cc(OCc3ccccc3)cc2[nH]1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C19H16F3NO3.C9H7NO2/c1-2-25-18(24)17-10-14-15(19(20,21)22)8-13(9-16(14)23-17)26-11-12-6-4-3-5-7-12;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h3-10,23H,2,11H2,1H3;1-5,10H,(H,11,12)
InChIKeySMCZQWZINJZUDO-UHFFFAOYSA-N
XLogP6.81
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid?
The IUPAC name of ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid (CID 160873914) is ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid.
What is the SMILES notation for ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid?
The canonical SMILES for ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid is CCOC(=O)c1cc2c(C(F)(F)F)cc(OCc3ccccc3)cc2[nH]1.O=C(O)c1cc2ccccc2[nH]1.
What is the InChIKey of ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid?
The InChIKey is SMCZQWZINJZUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3.C9H7NO2/c1-2-25-18(24)17-10-14-15(19(20,21)22)8-13(9-16(14)23-17)26-11-12-6-4-3-5-7-12;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h3-10,23H,2,11H2,1H3;1-5,10H,(H,11,12).
What are the key properties of ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid?
ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid has a molecular weight of 524.50 g/mol, XLogP of 6.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-phenylmethoxy-4-(trifluoromethyl)-1H-indole-2-carboxylate;1H-indole-2-carboxylic acid is sourced from PubChem (CID 160873914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).