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

C25H20FN3O4 — CID 146350241

IUPAC4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(=O)O)cc2[nH]ccc12
InChIInChI=1S/C25H20FN3O4/c1-11(2)20-21(16-7-12(24(30)31)8-18-14(16)3-5-27-18)23(25(32)33)29-22(20)17-9-13(26)10-19-15(17)4-6-28-19/h3-11,27-29H,1-2H3,(H,30,31)(H,32,33)
InChIKeyNDLGBBIRYMFCBR-UHFFFAOYSA-N
MW445.45 g/mol
LogP5.97
Rot. Bonds5

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

4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid (PubChem CID 146350241) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
PubChem CID146350241
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(=O)O)cc2[nH]ccc12
InChIInChI=1S/C25H20FN3O4/c1-11(2)20-21(16-7-12(24(30)31)8-18-14(16)3-5-27-18)23(25(32)33)29-22(20)17-9-13(26)10-19-15(17)4-6-28-19/h3-11,27-29H,1-2H3,(H,30,31)(H,32,33)
InChIKeyNDLGBBIRYMFCBR-UHFFFAOYSA-N
XLogP5.97
TPSA121.97 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid?
The IUPAC name of 4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid (CID 146350241) is 4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(=O)O)cc2[nH]ccc12.
What is the InChIKey of 4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid?
The InChIKey is NDLGBBIRYMFCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-11(2)20-21(16-7-12(24(30)31)8-18-14(16)3-5-27-18)23(25(32)33)29-22(20)17-9-13(26)10-19-15(17)4-6-28-19/h3-11,27-29H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid?
4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid has a molecular weight of 445.45 g/mol, XLogP of 5.97, 5 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 146350241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).