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

C26H24FN3O3 — CID 146350078

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2c(C)c[nH]c2c1
InChIInChI=1S/C26H24FN3O3/c1-12(2)21-23(18-9-15(33-4)10-20-22(18)13(3)11-29-20)25(26(31)32)30-24(21)17-7-14(27)8-19-16(17)5-6-28-19/h5-12,28-30H,1-4H3,(H,31,32)
InChIKeyHUCWGJOGOSJZOG-UHFFFAOYSA-N
MW445.49 g/mol
LogP6.59
Rot. Bonds5

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

5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350078) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350078
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2c(C)c[nH]c2c1
InChIInChI=1S/C26H24FN3O3/c1-12(2)21-23(18-9-15(33-4)10-20-22(18)13(3)11-29-20)25(26(31)32)30-24(21)17-7-14(27)8-19-16(17)5-6-28-19/h5-12,28-30H,1-4H3,(H,31,32)
InChIKeyHUCWGJOGOSJZOG-UHFFFAOYSA-N
XLogP6.59
TPSA93.90 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 56.59
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-(6-methoxy-3-methyl-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-(6-methoxy-3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350078) is 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-3-methyl-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-(6-methoxy-3-methyl-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-(6-methoxy-3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2c(C)c[nH]c2c1.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is HUCWGJOGOSJZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-12(2)21-23(18-9-15(33-4)10-20-22(18)13(3)11-29-20)25(26(31)32)30-24(21)17-7-14(27)8-19-16(17)5-6-28-19/h5-12,28-30H,1-4H3,(H,31,32).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 6.59, 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-(6-methoxy-3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).