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

C24H20ClN3O2 — CID 146350061

IUPAC3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2c(C)ccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C24H20ClN3O2/c1-3-13-21(20-15-9-11-27-18(15)7-5-16(20)25)23(24(29)30)28-22(13)19-12(2)4-6-17-14(19)8-10-26-17/h4-11,26-28H,3H2,1-2H3,(H,29,30)
InChIKeyMXRNVDSQZVEEBS-UHFFFAOYSA-N
MW417.90 g/mol
LogP6.53
Rot. Bonds4

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

3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146350061) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID146350061
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2c(C)ccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C24H20ClN3O2/c1-3-13-21(20-15-9-11-27-18(15)7-5-16(20)25)23(24(29)30)28-22(13)19-12(2)4-6-17-14(19)8-10-26-17/h4-11,26-28H,3H2,1-2H3,(H,29,30)
InChIKeyMXRNVDSQZVEEBS-UHFFFAOYSA-N
XLogP6.53
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 56.53
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-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 146350061) is 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(5-methyl-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-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is CCc1c(-c2c(C)ccc3[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-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is MXRNVDSQZVEEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-3-13-21(20-15-9-11-27-18(15)7-5-16(20)25)23(24(29)30)28-22(13)19-12(2)4-6-17-14(19)8-10-26-17/h4-11,26-28H,3H2,1-2H3,(H,29,30).
What are the key properties of 3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
3-(5-chloro-1H-indol-4-yl)-4-ethyl-5-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 417.90 g/mol, XLogP of 6.53, 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-(5-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).