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

C26H24ClN3O3 — CID 146350217

IUPAC3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cccc3[nH]cc(CCO)c23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C26H24ClN3O3/c1-13(2)20-23(22-15-8-10-28-18(15)7-6-17(22)27)25(26(32)33)30-24(20)16-4-3-5-19-21(16)14(9-11-31)12-29-19/h3-8,10,12-13,28-31H,9,11H2,1-2H3,(H,32,33)
InChIKeyMAHALRKGTDGBLG-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.32
Rot. Bonds6

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

3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350217) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350217
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cccc3[nH]cc(CCO)c23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C26H24ClN3O3/c1-13(2)20-23(22-15-8-10-28-18(15)7-6-17(22)27)25(26(32)33)30-24(20)16-4-3-5-19-21(16)14(9-11-31)12-29-19/h3-8,10,12-13,28-31H,9,11H2,1-2H3,(H,32,33)
InChIKeyMAHALRKGTDGBLG-UHFFFAOYSA-N
XLogP6.32
TPSA104.90 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350217) is 3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cccc3[nH]cc(CCO)c23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.
What is the InChIKey of 3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is MAHALRKGTDGBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-13(2)20-23(22-15-8-10-28-18(15)7-6-17(22)27)25(26(32)33)30-24(20)16-4-3-5-19-21(16)14(9-11-31)12-29-19/h3-8,10,12-13,28-31H,9,11H2,1-2H3,(H,32,33).
What are the key properties of 3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 461.95 g/mol, XLogP of 6.32, 6 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-4-yl)-5-[3-(2-hydroxyethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).