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

C25H22ClN3O3 — CID 146350367

IUPAC3-(5-chloro-1H-indol-4-yl)-5-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cccc3[nH]c(CO)cc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C25H22ClN3O3/c1-12(2)20-22(21-15-8-9-27-18(15)7-6-17(21)26)24(25(31)32)29-23(20)14-4-3-5-19-16(14)10-13(11-30)28-19/h3-10,12,27-30H,11H2,1-2H3,(H,31,32)
InChIKeyDHWKCOIZIAOLRY-UHFFFAOYSA-N
MW447.92 g/mol
LogP6.28
Rot. Bonds5

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

3-(5-chloro-1H-indol-4-yl)-5-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350367) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-4-yl)-5-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-4-yl)-5-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350367
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name3-(5-chloro-1H-indol-4-yl)-5-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cccc3[nH]c(CO)cc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C25H22ClN3O3/c1-12(2)20-22(21-15-8-9-27-18(15)7-6-17(21)26)24(25(31)32)29-23(20)14-4-3-5-19-16(14)10-13(11-30)28-19/h3-10,12,27-30H,11H2,1-2H3,(H,31,32)
InChIKeyDHWKCOIZIAOLRY-UHFFFAOYSA-N
XLogP6.28
TPSA104.90 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 56.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Analyze 3-(5-chloro-1H-indol-4-yl)-5-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-4-yl)-5-[2-(hydroxymethyl)-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-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350367) is 3-(5-chloro-1H-indol-4-yl)-5-[2-(hydroxymethyl)-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-[2-(hydroxymethyl)-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-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cccc3[nH]c(CO)cc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.
What is the InChIKey of 3-(5-chloro-1H-indol-4-yl)-5-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is DHWKCOIZIAOLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-12(2)20-22(21-15-8-9-27-18(15)7-6-17(21)26)24(25(31)32)29-23(20)14-4-3-5-19-16(14)10-13(11-30)28-19/h3-10,12,27-30H,11H2,1-2H3,(H,31,32).
What are the key properties of 3-(5-chloro-1H-indol-4-yl)-5-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-(5-chloro-1H-indol-4-yl)-5-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 447.92 g/mol, XLogP of 6.28, 5 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-[2-(hydroxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).