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

C20H16ClN3O2 — CID 146350294

IUPAC3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cnccc1Cl
InChIInChI=1S/C20H16ClN3O2/c1-2-11-17(14-10-22-8-7-15(14)21)19(20(25)26)24-18(11)13-4-3-5-16-12(13)6-9-23-16/h3-10,23-24H,2H2,1H3,(H,25,26)
InChIKeyIPPPXKJEBSIJMJ-UHFFFAOYSA-N
MW365.82 g/mol
LogP5.14
Rot. Bonds4

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

3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146350294) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID146350294
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cnccc1Cl
InChIInChI=1S/C20H16ClN3O2/c1-2-11-17(14-10-22-8-7-15(14)21)19(20(25)26)24-18(11)13-4-3-5-16-12(13)6-9-23-16/h3-10,23-24H,2H2,1H3,(H,25,26)
InChIKeyIPPPXKJEBSIJMJ-UHFFFAOYSA-N
XLogP5.14
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.82
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 146350294) is 3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is CCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cnccc1Cl.
What is the InChIKey of 3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is IPPPXKJEBSIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c1-2-11-17(14-10-22-8-7-15(14)21)19(20(25)26)24-18(11)13-4-3-5-16-12(13)6-9-23-16/h3-10,23-24H,2H2,1H3,(H,25,26).
What are the key properties of 3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 365.82 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).