2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C24H23F3N2O3 — CID 67310390

IUPAC2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1
InChIInChI=1S/C24H23F3N2O3/c1-28(22(30)12-15-5-7-16(8-6-15)24(25,26)27)17-9-10-18-19(14-23(31)32)20-4-2-3-11-29(20)21(18)13-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,31,32)/t17-/m1/s1
InChIKeyDZMHMTRGXXTLHL-QGZVFWFLSA-N
MW444.45 g/mol
LogP4.14
Rot. Bonds5

About 2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 67310390) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID67310390
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1
InChIInChI=1S/C24H23F3N2O3/c1-28(22(30)12-15-5-7-16(8-6-15)24(25,26)27)17-9-10-18-19(14-23(31)32)20-4-2-3-11-29(20)21(18)13-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,31,32)/t17-/m1/s1
InChIKeyDZMHMTRGXXTLHL-QGZVFWFLSA-N
XLogP4.14
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 67310390) is 2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1.
What is the InChIKey of 2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is DZMHMTRGXXTLHL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-28(22(30)12-15-5-7-16(8-6-15)24(25,26)27)17-9-10-18-19(14-23(31)32)20-4-2-3-11-29(20)21(18)13-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,31,32)/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 444.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 67310390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).