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

C31H25FN4O3 — CID 146350274

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-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-c1cccc2[nH]c(C(=O)Nc3ccccc3)cc12
InChIInChI=1S/C31H25FN4O3/c1-16(2)26-27(29(31(38)39)36-28(26)22-13-17(32)14-24-19(22)11-12-33-24)20-9-6-10-23-21(20)15-25(35-23)30(37)34-18-7-4-3-5-8-18/h3-16,33,35-36H,1-2H3,(H,34,37)(H,38,39)
InChIKeyRLLFYCQLBWWXCZ-UHFFFAOYSA-N
MW520.56 g/mol
LogP7.52
Rot. Bonds6

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

5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350274) has the molecular formula C31H25FN4O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350274
Molecular FormulaC31H25FN4O3
Molecular Weight520.56 g/mol
Exact Mass520.19
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-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-c1cccc2[nH]c(C(=O)Nc3ccccc3)cc12
InChIInChI=1S/C31H25FN4O3/c1-16(2)26-27(29(31(38)39)36-28(26)22-13-17(32)14-24-19(22)11-12-33-24)20-9-6-10-23-21(20)15-25(35-23)30(37)34-18-7-4-3-5-8-18/h3-16,33,35-36H,1-2H3,(H,34,37)(H,38,39)
InChIKeyRLLFYCQLBWWXCZ-UHFFFAOYSA-N
XLogP7.52
TPSA113.77 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350274) is 5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-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-c1cccc2[nH]c(C(=O)Nc3ccccc3)cc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is RLLFYCQLBWWXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3/c1-16(2)26-27(29(31(38)39)36-28(26)22-13-17(32)14-24-19(22)11-12-33-24)20-9-6-10-23-21(20)15-25(35-23)30(37)34-18-7-4-3-5-8-18/h3-16,33,35-36H,1-2H3,(H,34,37)(H,38,39).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 520.56 g/mol, XLogP of 7.52, 6 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-3-[2-(phenylcarbamoyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).