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

C25H22FN3O2 — CID 146350375

IUPAC2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(CC(=O)O)c1-c1cccc2[nH]ccc12
InChIInChI=1S/C25H22FN3O2/c1-13(2)23-24(17-4-3-5-19-15(17)6-8-27-19)21(12-22(30)31)29-25(23)18-10-14(26)11-20-16(18)7-9-28-20/h3-11,13,27-29H,12H2,1-2H3,(H,30,31)
InChIKeyLJHNLQHLDKHBJH-UHFFFAOYSA-N
MW415.47 g/mol
LogP6.20
Rot. Bonds5

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

2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid (PubChem CID 146350375) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid
PubChem CID146350375
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(CC(=O)O)c1-c1cccc2[nH]ccc12
InChIInChI=1S/C25H22FN3O2/c1-13(2)23-24(17-4-3-5-19-15(17)6-8-27-19)21(12-22(30)31)29-25(23)18-10-14(26)11-20-16(18)7-9-28-20/h3-11,13,27-29H,12H2,1-2H3,(H,30,31)
InChIKeyLJHNLQHLDKHBJH-UHFFFAOYSA-N
XLogP6.20
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Analyze 2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(6-fluoro-1H-indol-4-yl)-3-[5-(methoxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350378
3-(2-carbamoyl-1H-indol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350437
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-sulfamoyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 146350258
5-(6-fluoro-1H-indol-4-yl)-3-(2-formyloxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 153319416
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(2H-tetrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350371
5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350221
2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate
CID 153319411
3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350102
4-[5-(6-fluoro-1H-indol-4-yl)-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 164947030
5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 164948500
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 153319414
3-(6-cyclopentyloxy-1H-indol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350098

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid (CID 146350375) is 2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(CC(=O)O)c1-c1cccc2[nH]ccc12.
What is the InChIKey of 2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid?
The InChIKey is LJHNLQHLDKHBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-13(2)23-24(17-4-3-5-19-15(17)6-8-27-19)21(12-22(30)31)29-25(23)18-10-14(26)11-20-16(18)7-9-28-20/h3-11,13,27-29H,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid?
2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid has a molecular weight of 415.47 g/mol, XLogP of 6.20, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid is sourced from PubChem (CID 146350375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).