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

C25H23N3O2 — CID 164948500

IUPAC5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc2[nH]ccc2c1-c1c(C(=O)O)[nH]c(-c2cccc3[nH]ccc23)c1C(C)C
InChIInChI=1S/C25H23N3O2/c1-13(2)20-22(21-14(3)7-8-19-17(21)10-12-27-19)24(25(29)30)28-23(20)16-5-4-6-18-15(16)9-11-26-18/h4-13,26-28H,1-3H3,(H,29,30)
InChIKeyVNXVGEVAVCORQQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP6.44
Rot. Bonds4

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

5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 164948500) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID164948500
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc2[nH]ccc2c1-c1c(C(=O)O)[nH]c(-c2cccc3[nH]ccc23)c1C(C)C
InChIInChI=1S/C25H23N3O2/c1-13(2)20-22(21-14(3)7-8-19-17(21)10-12-27-19)24(25(29)30)28-23(20)16-5-4-6-18-15(16)9-11-26-18/h4-13,26-28H,1-3H3,(H,29,30)
InChIKeyVNXVGEVAVCORQQ-UHFFFAOYSA-N
XLogP6.44
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Related Compounds

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
5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350248
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
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-(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-[5-(methoxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350378
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
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
7-[4-(1H-indol-4-yl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indol-3-amine
CID 164960905

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 164948500) is 5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is Cc1ccc2[nH]ccc2c1-c1c(C(=O)O)[nH]c(-c2cccc3[nH]ccc23)c1C(C)C.
What is the InChIKey of 5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is VNXVGEVAVCORQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-13(2)20-22(21-14(3)7-8-19-17(21)10-12-27-19)24(25(29)30)28-23(20)16-5-4-6-18-15(16)9-11-26-18/h4-13,26-28H,1-3H3,(H,29,30).
What are the key properties of 5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 6.44, 4 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 164948500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).