5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid

C27H23F3N2O3 — CID 90152573

IUPAC5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)16-35-22-3-1-2-17(12-22)15-32-11-10-20-13-21(7-9-25(20)32)31-24-8-6-19(18-4-5-18)14-23(24)26(33)34/h1-3,6-14,18,31H,4-5,15-16H2,(H,33,34)
InChIKeySCOUHPYNOPBAMB-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.95
Rot. Bonds8

About 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid

5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid (PubChem CID 90152573) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid
PubChem CID90152573
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)16-35-22-3-1-2-17(12-22)15-32-11-10-20-13-21(7-9-25(20)32)31-24-8-6-19(18-4-5-18)14-23(24)26(33)34/h1-3,6-14,18,31H,4-5,15-16H2,(H,33,34)
InChIKeySCOUHPYNOPBAMB-UHFFFAOYSA-N
XLogP6.95
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid (CID 90152573) is 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1.
What is the InChIKey of 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid?
The InChIKey is SCOUHPYNOPBAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c28-27(29,30)16-35-22-3-1-2-17(12-22)15-32-11-10-20-13-21(7-9-25(20)32)31-24-8-6-19(18-4-5-18)14-23(24)26(33)34/h1-3,6-14,18,31H,4-5,15-16H2,(H,33,34).
What are the key properties of 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid has a molecular weight of 480.49 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid is sourced from PubChem (CID 90152573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).