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

C24H22N4O2 — CID 146350248

IUPAC5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cccc3c2ccn3N)[nH]c(C(=O)O)c1-c1cccc2[nH]ccc12
InChIInChI=1S/C24H22N4O2/c1-13(2)20-21(16-5-3-7-18-14(16)9-11-26-18)23(24(29)30)27-22(20)17-6-4-8-19-15(17)10-12-28(19)25/h3-13,26-27H,25H2,1-2H3,(H,29,30)
InChIKeyIYMCSKYWKQZCGN-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.32
Rot. Bonds4

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

5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350248) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350248
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cccc3c2ccn3N)[nH]c(C(=O)O)c1-c1cccc2[nH]ccc12
InChIInChI=1S/C24H22N4O2/c1-13(2)20-21(16-5-3-7-18-14(16)9-11-26-18)23(24(29)30)27-22(20)17-6-4-8-19-15(17)10-12-28(19)25/h3-13,26-27H,25H2,1-2H3,(H,29,30)
InChIKeyIYMCSKYWKQZCGN-UHFFFAOYSA-N
XLogP5.32
TPSA99.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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
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
2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate
CID 153319411
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
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 153319414
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
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-(6-fluoro-1H-indol-4-yl)-3-(2-formyloxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 153319416
3-(5-chloro-7-ethyl-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;1-[3-(2-chloro-4-methoxyphenyl)-5-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]ethanone;1-[4-ethyl-3,5-bis(1H-indol-4-yl)-1H-pyrrol-2-yl]ethenol;4-ethyl-3-(1-ethylindol-4-yl)-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 165040253
3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 164964489
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
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

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350248) is 5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cccc3c2ccn3N)[nH]c(C(=O)O)c1-c1cccc2[nH]ccc12.
What is the InChIKey of 5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is IYMCSKYWKQZCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-13(2)20-21(16-5-3-7-18-14(16)9-11-26-18)23(24(29)30)27-22(20)17-6-4-8-19-15(17)10-12-28(19)25/h3-13,26-27H,25H2,1-2H3,(H,29,30).
What are the key properties of 5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 398.47 g/mol, XLogP of 5.32, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).