3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid

C25H28FN3O4 — CID 45494084

IUPAC3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
SMILESCc1ccc(N2CCN(C(C(=O)O)c3cn(CCC(=O)O)c4cc(F)ccc34)CC2)c(C)c1
InChIInChI=1S/C25H28FN3O4/c1-16-3-6-21(17(2)13-16)27-9-11-28(12-10-27)24(25(32)33)20-15-29(8-7-23(30)31)22-14-18(26)4-5-19(20)22/h3-6,13-15,24H,7-12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyIBCLAXZVAKBCQV-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.82
Rot. Bonds7

About 3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid

3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid (PubChem CID 45494084) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
PubChem CID45494084
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
SMILESCc1ccc(N2CCN(C(C(=O)O)c3cn(CCC(=O)O)c4cc(F)ccc34)CC2)c(C)c1
InChIInChI=1S/C25H28FN3O4/c1-16-3-6-21(17(2)13-16)27-9-11-28(12-10-27)24(25(32)33)20-15-29(8-7-23(30)31)22-14-18(26)4-5-19(20)22/h3-6,13-15,24H,7-12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyIBCLAXZVAKBCQV-UHFFFAOYSA-N
XLogP3.82
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(R)-2-(7-(1-(4-fluorophenyl)-N-methylcyclobutanecarboxamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248760
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
(R)-2-(3-(4-fluoro-N-methylphenylsulfonamido)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 45272700
(R)-2-(7-(1-(4-fluorophenyl)-N-methylcyclopentanecarboxamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 54580721
{(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-[(4-fluorobenzoyl)(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}acetic acid
CID 54582719
{(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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid (CID 45494084) is 3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid is Cc1ccc(N2CCN(C(C(=O)O)c3cn(CCC(=O)O)c4cc(F)ccc34)CC2)c(C)c1.
What is the InChIKey of 3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?
The InChIKey is IBCLAXZVAKBCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-16-3-6-21(17(2)13-16)27-9-11-28(12-10-27)24(25(32)33)20-15-29(8-7-23(30)31)22-14-18(26)4-5-19(20)22/h3-6,13-15,24H,7-12H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?
3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid has a molecular weight of 453.51 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid is sourced from PubChem (CID 45494084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).