4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid

C27H22N2O3 — CID 146350122

IUPAC4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H22N2O3/c1-2-20-24(17-8-6-11-19(16-17)32-18-9-4-3-5-10-18)26(27(30)31)29-25(20)22-12-7-13-23-21(22)14-15-28-23/h3-16,28-29H,2H2,1H3,(H,30,31)
InChIKeyLAGOBQULPDQEOI-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.88
Rot. Bonds6

About 4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid

4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146350122) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID146350122
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H22N2O3/c1-2-20-24(17-8-6-11-19(16-17)32-18-9-4-3-5-10-18)26(27(30)31)29-25(20)22-12-7-13-23-21(22)14-15-28-23/h3-16,28-29H,2H2,1H3,(H,30,31)
InChIKeyLAGOBQULPDQEOI-UHFFFAOYSA-N
XLogP6.88
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-5-(1H-indol-4-yl)-3-(6-methoxy-1,4-dihydrocyclopenta[b]pyrrol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 146350058
1-[3-(2-chloro-4-hydroxyphenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrol-2-yl]ethanone;1-[3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrol-2-yl]ethanone;1-[3-(2-chloro-4-methoxyphenyl)-4-ethyl-5-[1-(2-hydroxyethyl)indol-4-yl]-1H-pyrrol-2-yl]ethanone;1-[3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-methyl-1H-pyrrol-2-yl]ethanone;1-[3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrol-2-yl]ethanone;1-[3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrol-2-yl]ethanone;4-ethyl-5-(1H-indol-4-yl)-3-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid;1-[4-ethyl-5-(1H-indol-4-yl)-3-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone;bis(4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid);1-[4-ethyl-5-(1H-indol-4-yl)-3-(2-phenylphenyl)-1H-pyrrol-2-yl]ethanone;1-[4-ethyl-5-(1-methylindol-4-yl)-3-phenyl-1H-pyrrol-2-yl]ethanone
CID 165033720
5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 164948500
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
5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350248
3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 79325384
2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3948737
methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385224
3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid
CID 146350288
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
4-(4-ethoxyphenyl)-1H-indole
CID 141124806
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
CID 94949097

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid (CID 146350122) is 4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid is CCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is LAGOBQULPDQEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-2-20-24(17-8-6-11-19(16-17)32-18-9-4-3-5-10-18)26(27(30)31)29-25(20)22-12-7-13-23-21(22)14-15-28-23/h3-16,28-29H,2H2,1H3,(H,30,31).
What are the key properties of 4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid?
4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 6.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).