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

C25H22ClN3O2 — CID 146350216

IUPAC3-(5-chloro-1H-indol-4-yl)-5-(3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1c[nH]c2cccc(-c3[nH]c(C(=O)O)c(-c4c(Cl)ccc5[nH]ccc45)c3C(C)C)c12
InChIInChI=1S/C25H22ClN3O2/c1-12(2)19-22(21-14-9-10-27-17(14)8-7-16(21)26)24(25(30)31)29-23(19)15-5-4-6-18-20(15)13(3)11-28-18/h4-12,27-29H,1-3H3,(H,30,31)
InChIKeyCWGUTFAODGZXTC-UHFFFAOYSA-N
MW431.92 g/mol
LogP7.09
Rot. Bonds4

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

3-(5-chloro-1H-indol-4-yl)-5-(3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350216) 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-(3-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-(3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350216
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name3-(5-chloro-1H-indol-4-yl)-5-(3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1c[nH]c2cccc(-c3[nH]c(C(=O)O)c(-c4c(Cl)ccc5[nH]ccc45)c3C(C)C)c12
InChIInChI=1S/C25H22ClN3O2/c1-12(2)19-22(21-14-9-10-27-17(14)8-7-16(21)26)24(25(30)31)29-23(19)15-5-4-6-18-20(15)13(3)11-28-18/h4-12,27-29H,1-3H3,(H,30,31)
InChIKeyCWGUTFAODGZXTC-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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Related Compounds

5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 164948500
lithium;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;ethyl 3-[5-chloro-1-(4-methylphenyl)sulfonylindol-4-yl]-5-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylate;methane;hydroxide
CID 158460955
5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350248
3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350102
5-(6-fluoro-1H-indol-4-yl)-3-[5-(methoxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350378
3-(2-carbamoyl-1H-indol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350437
4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-5-chloro-1H-indole-2-carboxylic acid;3-[1-(carboxymethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-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
CID 164968462
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-sulfamoyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 146350258
5-(6-fluoro-1H-indol-4-yl)-3-(2-formyloxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 153319416
2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid
CID 146350375
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(2H-tetrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350371
5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350221

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-4-yl)-5-(3-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-(3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350216) is 3-(5-chloro-1H-indol-4-yl)-5-(3-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-(3-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-(3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is Cc1c[nH]c2cccc(-c3[nH]c(C(=O)O)c(-c4c(Cl)ccc5[nH]ccc45)c3C(C)C)c12.
What is the InChIKey of 3-(5-chloro-1H-indol-4-yl)-5-(3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is CWGUTFAODGZXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c1-12(2)19-22(21-14-9-10-27-17(14)8-7-16(21)26)24(25(30)31)29-23(19)15-5-4-6-18-20(15)13(3)11-28-18/h4-12,27-29H,1-3H3,(H,30,31).
What are the key properties of 3-(5-chloro-1H-indol-4-yl)-5-(3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-(5-chloro-1H-indol-4-yl)-5-(3-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-(3-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).