4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid

C25H23N3O3 — CID 146350287

IUPAC4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1ccn2CCO
InChIInChI=1S/C25H23N3O3/c1-2-15-22(18-5-4-8-21-17(18)10-12-28(21)13-14-29)24(25(30)31)27-23(15)19-6-3-7-20-16(19)9-11-26-20/h3-12,26-27,29H,2,13-14H2,1H3,(H,30,31)
InChIKeyIXBZIWJTFFPGRU-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.04
Rot. Bonds6

About 4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid

4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146350287) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID146350287
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1ccn2CCO
InChIInChI=1S/C25H23N3O3/c1-2-15-22(18-5-4-8-21-17(18)10-12-28(21)13-14-29)24(25(30)31)27-23(15)19-6-3-7-20-16(19)9-11-26-20/h3-12,26-27,29H,2,13-14H2,1H3,(H,30,31)
InChIKeyIXBZIWJTFFPGRU-UHFFFAOYSA-N
XLogP5.04
TPSA94.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 146350287) is 4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is CCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1ccn2CCO.
What is the InChIKey of 4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is IXBZIWJTFFPGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-2-15-22(18-5-4-8-21-17(18)10-12-28(21)13-14-29)24(25(30)31)27-23(15)19-6-3-7-20-16(19)9-11-26-20/h3-12,26-27,29H,2,13-14H2,1H3,(H,30,31).
What are the key properties of 4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-(2-hydroxyethyl)indol-4-yl]-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).