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

C31H33FN4O4 — CID 146350077

IUPAC3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cc(OC)cc21
InChIInChI=1S/C31H33FN4O4/c1-5-6-26(37)34-10-12-36-11-8-21-22(15-19(40-4)16-25(21)36)28-27(17(2)3)29(35-30(28)31(38)39)23-13-18(32)14-24-20(23)7-9-33-24/h7-9,11,13-17,33,35H,5-6,10,12H2,1-4H3,(H,34,37)(H,38,39)
InChIKeyYAEOMVPWJYORSU-UHFFFAOYSA-N
MW544.63 g/mol
LogP6.67
Rot. Bonds10

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

3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350077) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350077
Molecular FormulaC31H33FN4O4
Molecular Weight544.63 g/mol
Exact Mass544.25
IUPAC Name3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cc(OC)cc21
InChIInChI=1S/C31H33FN4O4/c1-5-6-26(37)34-10-12-36-11-8-21-22(15-19(40-4)16-25(21)36)28-27(17(2)3)29(35-30(28)31(38)39)23-13-18(32)14-24-20(23)7-9-33-24/h7-9,11,13-17,33,35H,5-6,10,12H2,1-4H3,(H,34,37)(H,38,39)
InChIKeyYAEOMVPWJYORSU-UHFFFAOYSA-N
XLogP6.67
TPSA112.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350077) is 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cc(OC)cc21.
What is the InChIKey of 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is YAEOMVPWJYORSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-5-6-26(37)34-10-12-36-11-8-21-22(15-19(40-4)16-25(21)36)28-27(17(2)3)29(35-30(28)31(38)39)23-13-18(32)14-24-20(23)7-9-33-24/h7-9,11,13-17,33,35H,5-6,10,12H2,1-4H3,(H,34,37)(H,38,39).
What are the key properties of 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 544.63 g/mol, XLogP of 6.67, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).