4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid

C27H26FN3O4 — CID 146350080

IUPAC4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OC)cc2[nH]c(CO)cc12
InChIInChI=1S/C27H26FN3O4/c1-4-13(2)23-24(19-10-16(35-3)11-22-18(19)9-15(12-32)30-22)26(27(33)34)31-25(23)20-7-14(28)8-21-17(20)5-6-29-21/h5-11,13,29-32H,4,12H2,1-3H3,(H,33,34)
InChIKeyWTASQMPHODTQCP-UHFFFAOYSA-N
MW475.52 g/mol
LogP6.16
Rot. Bonds7

About 4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid

4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146350080) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID146350080
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OC)cc2[nH]c(CO)cc12
InChIInChI=1S/C27H26FN3O4/c1-4-13(2)23-24(19-10-16(35-3)11-22-18(19)9-15(12-32)30-22)26(27(33)34)31-25(23)20-7-14(28)8-21-17(20)5-6-29-21/h5-11,13,29-32H,4,12H2,1-3H3,(H,33,34)
InChIKeyWTASQMPHODTQCP-UHFFFAOYSA-N
XLogP6.16
TPSA114.13 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 146350080) is 4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is CCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OC)cc2[nH]c(CO)cc12.
What is the InChIKey of 4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is WTASQMPHODTQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-4-13(2)23-24(19-10-16(35-3)11-22-18(19)9-15(12-32)30-22)26(27(33)34)31-25(23)20-7-14(28)8-21-17(20)5-6-29-21/h5-11,13,29-32H,4,12H2,1-3H3,(H,33,34).
What are the key properties of 4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 6.16, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-5-(6-fluoro-1H-indol-4-yl)-3-[2-(hydroxymethyl)-6-methoxy-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).