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

C25H19ClF3N3O2 — CID 146350211

IUPAC3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(C(F)(F)F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C25H19ClF3N3O2/c1-11(2)19-21(20-14-6-8-30-17(14)4-3-16(20)26)23(24(33)34)32-22(19)15-9-12(25(27,28)29)10-18-13(15)5-7-31-18/h3-11,30-32H,1-2H3,(H,33,34)
InChIKeyMUMNHTXYQWHUGZ-UHFFFAOYSA-N
MW485.89 g/mol
LogP7.81
Rot. Bonds4

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

3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146350211) has the molecular formula C25H19ClF3N3O2 and a molecular weight of 485.89 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID146350211
Molecular FormulaC25H19ClF3N3O2
Molecular Weight485.89 g/mol
Exact Mass485.11
IUPAC Name3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(C(F)(F)F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C25H19ClF3N3O2/c1-11(2)19-21(20-14-6-8-30-17(14)4-3-16(20)26)23(24(33)34)32-22(19)15-9-12(25(27,28)29)10-18-13(15)5-7-31-18/h3-11,30-32H,1-2H3,(H,33,34)
InChIKeyMUMNHTXYQWHUGZ-UHFFFAOYSA-N
XLogP7.81
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.89
LogP ≤ 57.81
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)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 146350211) is 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(C(F)(F)F)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)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is MUMNHTXYQWHUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2/c1-11(2)19-21(20-14-6-8-30-17(14)4-3-16(20)26)23(24(33)34)32-22(19)15-9-12(25(27,28)29)10-18-13(15)5-7-31-18/h3-11,30-32H,1-2H3,(H,33,34).
What are the key properties of 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 485.89 g/mol, XLogP of 7.81, 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)-4-propan-2-yl-5-[6-(trifluoromethyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).