2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C25H23F3N2O3 — CID 135363161

IUPAC2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)18-6-4-15(5-7-18)14-30-9-8-16-2-1-3-20(21(16)30)22(31)29-19-12-24(13-19)10-17(11-24)23(32)33/h1-9,17,19H,10-14H2,(H,29,31)(H,32,33)
InChIKeyBKGQDPIDYJMICU-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.08
Rot. Bonds5

About 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 135363161) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID135363161
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)18-6-4-15(5-7-18)14-30-9-8-16-2-1-3-20(21(16)30)22(31)29-19-12-24(13-19)10-17(11-24)23(32)33/h1-9,17,19H,10-14H2,(H,29,31)(H,32,33)
InChIKeyBKGQDPIDYJMICU-UHFFFAOYSA-N
XLogP5.08
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 135363161) is 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is BKGQDPIDYJMICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c26-25(27,28)18-6-4-15(5-7-18)14-30-9-8-16-2-1-3-20(21(16)30)22(31)29-19-12-24(13-19)10-17(11-24)23(32)33/h1-9,17,19H,10-14H2,(H,29,31)(H,32,33).
What are the key properties of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 456.46 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 135363161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).