3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid

C26H24FN3O2 — CID 146350090

IUPAC3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(CCC(=O)O)c1-c1cccc2[nH]ccc12
InChIInChI=1S/C26H24FN3O2/c1-14(2)24-25(18-4-3-5-20-16(18)8-10-28-20)21(6-7-23(31)32)30-26(24)19-12-15(27)13-22-17(19)9-11-29-22/h3-5,8-14,28-30H,6-7H2,1-2H3,(H,31,32)
InChIKeySJEGMXGVFLKXFH-UHFFFAOYSA-N
MW429.50 g/mol
LogP6.59
Rot. Bonds6

About 3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid

3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid (PubChem CID 146350090) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid
PubChem CID146350090
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(CCC(=O)O)c1-c1cccc2[nH]ccc12
InChIInChI=1S/C26H24FN3O2/c1-14(2)24-25(18-4-3-5-20-16(18)8-10-28-20)21(6-7-23(31)32)30-26(24)19-12-15(27)13-22-17(19)9-11-29-22/h3-5,8-14,28-30H,6-7H2,1-2H3,(H,31,32)
InChIKeySJEGMXGVFLKXFH-UHFFFAOYSA-N
XLogP6.59
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid (CID 146350090) is 3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(CCC(=O)O)c1-c1cccc2[nH]ccc12.
What is the InChIKey of 3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is SJEGMXGVFLKXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-14(2)24-25(18-4-3-5-20-16(18)8-10-28-20)21(6-7-23(31)32)30-26(24)19-12-15(27)13-22-17(19)9-11-29-22/h3-5,8-14,28-30H,6-7H2,1-2H3,(H,31,32).
What are the key properties of 3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid?
3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 429.50 g/mol, XLogP of 6.59, 6 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 146350090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).