3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C24H19Cl2N3O2 — CID 146350237

IUPAC3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(Cl)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C24H19Cl2N3O2/c1-11(2)19-21(20-14-6-8-27-17(14)4-3-16(20)26)23(24(30)31)29-22(19)15-9-12(25)10-18-13(15)5-7-28-18/h3-11,27-29H,1-2H3,(H,30,31)
InChIKeyVQJDSDKEFIGEDC-UHFFFAOYSA-N
MW452.34 g/mol
LogP7.44
Rot. Bonds4

About 3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350237) has the molecular formula C24H19Cl2N3O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350237
Molecular FormulaC24H19Cl2N3O2
Molecular Weight452.34 g/mol
Exact Mass451.09
IUPAC Name3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(Cl)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C24H19Cl2N3O2/c1-11(2)19-21(20-14-6-8-27-17(14)4-3-16(20)26)23(24(30)31)29-22(19)15-9-12(25)10-18-13(15)5-7-28-18/h3-11,27-29H,1-2H3,(H,30,31)
InChIKeyVQJDSDKEFIGEDC-UHFFFAOYSA-N
XLogP7.44
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-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-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350237) is 3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-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-(6-chloro-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-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(Cl)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.
What is the InChIKey of 3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is VQJDSDKEFIGEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O2/c1-11(2)19-21(20-14-6-8-27-17(14)4-3-16(20)26)23(24(30)31)29-22(19)15-9-12(25)10-18-13(15)5-7-28-18/h3-11,27-29H,1-2H3,(H,30,31).
What are the key properties of 3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 452.34 g/mol, XLogP of 7.44, 4 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-4-yl)-5-(6-chloro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).