3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C27H21F4N3O4 — CID 146350067

IUPAC3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(F)(F)F)cc2c1ccn2CC(=O)O
InChIInChI=1S/C27H21F4N3O4/c1-12(2)22-23(17-7-13(27(29,30)31)8-20-16(17)4-6-34(20)11-21(35)36)25(26(37)38)33-24(22)18-9-14(28)10-19-15(18)3-5-32-19/h3-10,12,32-33H,11H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyVTWHLKZAEGELQY-UHFFFAOYSA-N
MW527.47 g/mol
LogP6.85
Rot. Bonds6

About 3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350067) has the molecular formula C27H21F4N3O4 and a molecular weight of 527.47 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350067
Molecular FormulaC27H21F4N3O4
Molecular Weight527.47 g/mol
Exact Mass527.15
IUPAC Name3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(F)(F)F)cc2c1ccn2CC(=O)O
InChIInChI=1S/C27H21F4N3O4/c1-12(2)22-23(17-7-13(27(29,30)31)8-20-16(17)4-6-34(20)11-21(35)36)25(26(37)38)33-24(22)18-9-14(28)10-19-15(18)3-5-32-19/h3-10,12,32-33H,11H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyVTWHLKZAEGELQY-UHFFFAOYSA-N
XLogP6.85
TPSA111.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

Chromopyrrolic acid
CID 11326613
7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 129187494
Protodeoxyviolaceinate
CID 90657759
Lycogarubin C
CID 11037060
US9682968, Example-16
CID 90467761
3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid
CID 146350069
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxo-5-isoindolecarboxylic acid
CID 16752637
3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259
5-[[1-[[3-Cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71452087
5-[[2-[[3-Cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71452105
5-[[2-[[3-Cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71453936
5-[[1-[[3-Cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71461065

Frequently Asked Questions

What is the IUPAC name of 3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350067) is 3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(F)(F)F)cc2c1ccn2CC(=O)O.
What is the InChIKey of 3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is VTWHLKZAEGELQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O4/c1-12(2)22-23(17-7-13(27(29,30)31)8-20-16(17)4-6-34(20)11-21(35)36)25(26(37)38)33-24(22)18-9-14(28)10-19-15(18)3-5-32-19/h3-10,12,32-33H,11H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 527.47 g/mol, XLogP of 6.85, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).