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

C25H22FN3O3 — CID 146350441

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-(5-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc2[nH]ccc2c1-c1c(C(=O)O)[nH]c(-c2cc(F)cc3[nH]ccc23)c1C(C)C
InChIInChI=1S/C25H22FN3O3/c1-12(2)20-22(21-15-7-9-27-17(15)4-5-19(21)32-3)24(25(30)31)29-23(20)16-10-13(26)11-18-14(16)6-8-28-18/h4-12,27-29H,1-3H3,(H,30,31)
InChIKeyGVRLEWBEYQASRI-UHFFFAOYSA-N
MW431.47 g/mol
LogP6.28
Rot. Bonds5

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

5-(6-fluoro-1H-indol-4-yl)-3-(5-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350441) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-(5-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-(5-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350441
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-(5-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc2[nH]ccc2c1-c1c(C(=O)O)[nH]c(-c2cc(F)cc3[nH]ccc23)c1C(C)C
InChIInChI=1S/C25H22FN3O3/c1-12(2)20-22(21-15-7-9-27-17(15)4-5-19(21)32-3)24(25(30)31)29-23(20)16-10-13(26)11-18-14(16)6-8-28-18/h4-12,27-29H,1-3H3,(H,30,31)
InChIKeyGVRLEWBEYQASRI-UHFFFAOYSA-N
XLogP6.28
TPSA93.90 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 56.28
H-Bond Donors ≤ 54
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-(5-methoxy-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-(5-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350441) is 5-(6-fluoro-1H-indol-4-yl)-3-(5-methoxy-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-(5-methoxy-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-(5-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is COc1ccc2[nH]ccc2c1-c1c(C(=O)O)[nH]c(-c2cc(F)cc3[nH]ccc23)c1C(C)C.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-(5-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is GVRLEWBEYQASRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-12(2)20-22(21-15-7-9-27-17(15)4-5-19(21)32-3)24(25(30)31)29-23(20)16-10-13(26)11-18-14(16)6-8-28-18/h4-12,27-29H,1-3H3,(H,30,31).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-(5-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-(5-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 6.28, 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)-3-(5-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).