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

C26H25FN4O2 — CID 146350377

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCNCc1ccc2[nH]ccc2c1-c1c(C(=O)O)[nH]c(-c2cc(F)cc3[nH]ccc23)c1C(C)C
InChIInChI=1S/C26H25FN4O2/c1-13(2)21-23(22-14(12-28-3)4-5-19-17(22)7-9-29-19)25(26(32)33)31-24(21)18-10-15(27)11-20-16(18)6-8-30-20/h4-11,13,28-31H,12H2,1-3H3,(H,32,33)
InChIKeyIZPBONOURCOPTG-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.99
Rot. Bonds6

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

5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350377) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylaminomethyl)-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-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350377
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCNCc1ccc2[nH]ccc2c1-c1c(C(=O)O)[nH]c(-c2cc(F)cc3[nH]ccc23)c1C(C)C
InChIInChI=1S/C26H25FN4O2/c1-13(2)21-23(22-14(12-28-3)4-5-19-17(22)7-9-29-19)25(26(32)33)31-24(21)18-10-15(27)11-20-16(18)6-8-30-20/h4-11,13,28-31H,12H2,1-3H3,(H,32,33)
InChIKeyIZPBONOURCOPTG-UHFFFAOYSA-N
XLogP5.99
TPSA96.70 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.99
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-[5-(methylaminomethyl)-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-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350377) is 5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylaminomethyl)-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-(methylaminomethyl)-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-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CNCc1ccc2[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-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is IZPBONOURCOPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-13(2)21-23(22-14(12-28-3)4-5-19-17(22)7-9-29-19)25(26(32)33)31-24(21)18-10-15(27)11-20-16(18)6-8-30-20/h4-11,13,28-31H,12H2,1-3H3,(H,32,33).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 5.99, 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-[5-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).