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

C23H18ClN3O2 — CID 146350355

IUPAC3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C23H18ClN3O2/c1-2-12-20(19-15-9-11-26-18(15)7-6-16(19)24)22(23(28)29)27-21(12)14-4-3-5-17-13(14)8-10-25-17/h3-11,25-27H,2H2,1H3,(H,28,29)
InChIKeyMQQZQLRRJCCKMD-UHFFFAOYSA-N
MW403.87 g/mol
LogP6.23
Rot. Bonds4

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

3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146350355) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID146350355
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C23H18ClN3O2/c1-2-12-20(19-15-9-11-26-18(15)7-6-16(19)24)22(23(28)29)27-21(12)14-4-3-5-17-13(14)8-10-25-17/h3-11,25-27H,2H2,1H3,(H,28,29)
InChIKeyMQQZQLRRJCCKMD-UHFFFAOYSA-N
XLogP6.23
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 146350355) is 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is CCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.
What is the InChIKey of 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is MQQZQLRRJCCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-2-12-20(19-15-9-11-26-18(15)7-6-16(19)24)22(23(28)29)27-21(12)14-4-3-5-17-13(14)8-10-25-17/h3-11,25-27H,2H2,1H3,(H,28,29).
What are the key properties of 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 403.87 g/mol, XLogP of 6.23, 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)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).