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

C29H27FN4O3 — CID 146350087

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(=O)N2CCCC2)cc2[nH]ccc12
InChIInChI=1S/C29H27FN4O3/c1-15(2)24-25(20-11-16(12-22-18(20)5-7-31-22)28(35)34-9-3-4-10-34)27(29(36)37)33-26(24)21-13-17(30)14-23-19(21)6-8-32-23/h5-8,11-15,31-33H,3-4,9-10H2,1-2H3,(H,36,37)
InChIKeyQGJWYPLMSXATGV-UHFFFAOYSA-N
MW498.56 g/mol
LogP6.51
Rot. Bonds5

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146350087) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID146350087
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(=O)N2CCCC2)cc2[nH]ccc12
InChIInChI=1S/C29H27FN4O3/c1-15(2)24-25(20-11-16(12-22-18(20)5-7-31-22)28(35)34-9-3-4-10-34)27(29(36)37)33-26(24)21-13-17(30)14-23-19(21)6-8-32-23/h5-8,11-15,31-33H,3-4,9-10H2,1-2H3,(H,36,37)
InChIKeyQGJWYPLMSXATGV-UHFFFAOYSA-N
XLogP6.51
TPSA104.98 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

Chromopyrrolic acid
CID 11326613
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
Protodeoxyviolaceinate
CID 90657759
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxo-5-isoindolecarboxylic acid
CID 16752637
8-Oxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-15-carboxylic acid
CID 44408242
3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259
5-[[2-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]-1-methyl-indole-2-carboxylic acid
CID 54586606
5-[[1-[(3-Cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71450258
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-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71452104
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

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 146350087) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(=O)N2CCCC2)cc2[nH]ccc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is QGJWYPLMSXATGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-15(2)24-25(20-11-16(12-22-18(20)5-7-31-22)28(35)34-9-3-4-10-34)27(29(36)37)33-26(24)21-13-17(30)14-23-19(21)6-8-32-23/h5-8,11-15,31-33H,3-4,9-10H2,1-2H3,(H,36,37).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 498.56 g/mol, XLogP of 6.51, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).