2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid

C25H25F3N2O3 — CID 71226942

IUPAC2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)cc21)C(=O)C1CC1
InChIInChI=1S/C25H25F3N2O3/c1-3-29(24(33)16-5-6-16)13-18-11-19(25(26,27)28)7-9-21(18)30-14-17(12-23(31)32)20-8-4-15(2)10-22(20)30/h4,7-11,14,16H,3,5-6,12-13H2,1-2H3,(H,31,32)
InChIKeySVCPVHQMPURRRU-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.34
Rot. Bonds7

About 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid

2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid (PubChem CID 71226942) has the molecular formula C25H25F3N2O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid
PubChem CID71226942
Molecular FormulaC25H25F3N2O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)cc21)C(=O)C1CC1
InChIInChI=1S/C25H25F3N2O3/c1-3-29(24(33)16-5-6-16)13-18-11-19(25(26,27)28)7-9-21(18)30-14-17(12-23(31)32)20-8-4-15(2)10-22(20)30/h4,7-11,14,16H,3,5-6,12-13H2,1-2H3,(H,31,32)
InChIKeySVCPVHQMPURRRU-UHFFFAOYSA-N
XLogP5.34
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid with MolForge

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Related Compounds

2-(1-methyl-1H-indol-3-yl)acetic acid
CID 254166
2-[1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid
CID 2774436
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
2-((R)-7-((R)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248845
{1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-5-carbamimidoyl-1H-indol-3-yl}-acetic acid
CID 44383800
{(7R)-7-[[(3,4-difluorophenyl)acetyl](methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}acetic acid
CID 54580743
{(7R)-7-[methyl(phenylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}acetic acid
CID 54582728
(R)-2-(7-(2-(4-fluorophenyl)-N-methylacetamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 54583706
[(7R)-7-(methyl{[4-(trifluoromethyl)phenyl]acetyl}amino)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 54583708
{(7R)-7-[[(2,4-difluorophenyl)acetyl] (methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}acetic acid
CID 54584673
{(7R)-7-[{[4-fluoro-2-(trifluoromethyl)phenyl]acetyl}(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}acetic acid
CID 54586607
{(7R)-7-[{[4-fluoro-3-(trifluoromethyl)phenyl]acetyl}(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}acetic acid
CID 54587622

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid (CID 71226942) is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)cc21)C(=O)C1CC1.
What is the InChIKey of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid?
The InChIKey is SVCPVHQMPURRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c1-3-29(24(33)16-5-6-16)13-18-11-19(25(26,27)28)7-9-21(18)30-14-17(12-23(31)32)20-8-4-15(2)10-22(20)30/h4,7-11,14,16H,3,5-6,12-13H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid?
2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid has a molecular weight of 458.48 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylindol-3-yl]acetic acid is sourced from PubChem (CID 71226942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).