(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid

C56H46F6N6O7 — CID 87787787

IUPAC(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid
SMILESN[C@@H](CO)Cc1c[nH]c2ccccc12.O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(OC(F)(F)F)cc2)nc2ccccc12.O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C28H22F3N3O3.C17H10F3NO3.C11H14N2O/c29-28(30,31)37-20-11-9-17(10-12-20)26-14-23(22-6-2-4-8-25(22)34-26)27(36)33-19(16-35)13-18-15-32-24-7-3-1-5-21(18)24;18-17(19,20)24-11-7-5-10(6-8-11)15-9-13(16(22)23)12-3-1-2-4-14(12)21-15;12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-12,14-15,19,32,35H,13,16H2,(H,33,36);1-9H,(H,22,23);1-4,6,9,13-14H,5,7,12H2/t19-;;9-/m1.1/s1
InChIKeySWRAIOMTZUXHGL-OEKHWGCYSA-N
MW1029.01 g/mol
LogP11.14
Rot. Bonds13

About (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid

(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid (PubChem CID 87787787) has the molecular formula C56H46F6N6O7 and a molecular weight of 1029.01 g/mol. Its IUPAC name is (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid
PubChem CID87787787
Molecular FormulaC56H46F6N6O7
Molecular Weight1029.01 g/mol
Exact Mass1028.33
IUPAC Name(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid
SMILESN[C@@H](CO)Cc1c[nH]c2ccccc12.O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(OC(F)(F)F)cc2)nc2ccccc12.O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C28H22F3N3O3.C17H10F3NO3.C11H14N2O/c29-28(30,31)37-20-11-9-17(10-12-20)26-14-23(22-6-2-4-8-25(22)34-26)27(36)33-19(16-35)13-18-15-32-24-7-3-1-5-21(18)24;18-17(19,20)24-11-7-5-10(6-8-11)15-9-13(16(22)23)12-3-1-2-4-14(12)21-15;12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-12,14-15,19,32,35H,13,16H2,(H,33,36);1-9H,(H,22,23);1-4,6,9,13-14H,5,7,12H2/t19-;;9-/m1.1/s1
InChIKeySWRAIOMTZUXHGL-OEKHWGCYSA-N
XLogP11.14
TPSA208.70 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.01
LogP ≤ 511.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid (CID 87787787) is (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid is N[C@@H](CO)Cc1c[nH]c2ccccc12.O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(OC(F)(F)F)cc2)nc2ccccc12.O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc2ccccc12.
What is the InChIKey of (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid?
The InChIKey is SWRAIOMTZUXHGL-OEKHWGCYSA-N. The full InChI is InChI=1S/C28H22F3N3O3.C17H10F3NO3.C11H14N2O/c29-28(30,31)37-20-11-9-17(10-12-20)26-14-23(22-6-2-4-8-25(22)34-26)27(36)33-19(16-35)13-18-15-32-24-7-3-1-5-21(18)24;18-17(19,20)24-11-7-5-10(6-8-11)15-9-13(16(22)23)12-3-1-2-4-14(12)21-15;12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-12,14-15,19,32,35H,13,16H2,(H,33,36);1-9H,(H,22,23);1-4,6,9,13-14H,5,7,12H2/t19-;;9-/m1.1/s1.
What are the key properties of (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid?
(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid has a molecular weight of 1029.01 g/mol, XLogP of 11.14, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide;2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 87787787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).