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

C25H22ClN3O2 — CID 146350057

IUPAC3-(5-chloro-1H-indol-4-yl)-5-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc2[nH]ccc2c1-c1[nH]c(C(=O)O)c(-c2c(Cl)ccc3[nH]ccc23)c1C(C)C
InChIInChI=1S/C25H22ClN3O2/c1-12(2)19-22(21-15-9-11-28-18(15)7-5-16(21)26)24(25(30)31)29-23(19)20-13(3)4-6-17-14(20)8-10-27-17/h4-12,27-29H,1-3H3,(H,30,31)
InChIKeyBMWKNPALOQYEEN-UHFFFAOYSA-N
MW431.92 g/mol
LogP7.09
Rot. Bonds4

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

3-(5-chloro-1H-indol-4-yl)-5-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350057) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-4-yl)-5-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-4-yl)-5-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350057
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name3-(5-chloro-1H-indol-4-yl)-5-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc2[nH]ccc2c1-c1[nH]c(C(=O)O)c(-c2c(Cl)ccc3[nH]ccc23)c1C(C)C
InChIInChI=1S/C25H22ClN3O2/c1-12(2)19-22(21-15-9-11-28-18(15)7-5-16(21)26)24(25(30)31)29-23(19)20-13(3)4-6-17-14(20)8-10-27-17/h4-12,27-29H,1-3H3,(H,30,31)
InChIKeyBMWKNPALOQYEEN-UHFFFAOYSA-N
XLogP7.09
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 57.09
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-(5-methyl-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-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350057) is 3-(5-chloro-1H-indol-4-yl)-5-(5-methyl-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-(5-methyl-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-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is Cc1ccc2[nH]ccc2c1-c1[nH]c(C(=O)O)c(-c2c(Cl)ccc3[nH]ccc23)c1C(C)C.
What is the InChIKey of 3-(5-chloro-1H-indol-4-yl)-5-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is BMWKNPALOQYEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c1-12(2)19-22(21-15-9-11-28-18(15)7-5-16(21)26)24(25(30)31)29-23(19)20-13(3)4-6-17-14(20)8-10-27-17/h4-12,27-29H,1-3H3,(H,30,31).
What are the key properties of 3-(5-chloro-1H-indol-4-yl)-5-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-(5-chloro-1H-indol-4-yl)-5-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 431.92 g/mol, XLogP of 7.09, 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-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).