dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate

C24H20ClN3O4 — CID 71101491

IUPACdimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(C2CNc3ccccc32)c1-c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C24H20ClN3O4/c1-31-23(29)21-19(15-10-26-17-6-4-3-5-13(15)17)20(22(28-21)24(30)32-2)16-11-27-18-8-7-12(25)9-14(16)18/h3-9,11,15,26-28H,10H2,1-2H3
InChIKeyRJAHUYFJSSRKBZ-UHFFFAOYSA-N
MW449.89 g/mol
LogP4.95
Rot. Bonds4

About dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate

dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (PubChem CID 71101491) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
PubChem CID71101491
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Namedimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(C2CNc3ccccc32)c1-c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C24H20ClN3O4/c1-31-23(29)21-19(15-10-26-17-6-4-3-5-13(15)17)20(22(28-21)24(30)32-2)16-11-27-18-8-7-12(25)9-14(16)18/h3-9,11,15,26-28H,10H2,1-2H3
InChIKeyRJAHUYFJSSRKBZ-UHFFFAOYSA-N
XLogP4.95
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (CID 71101491) is dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate is COC(=O)c1[nH]c(C(=O)OC)c(C2CNc3ccccc32)c1-c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is RJAHUYFJSSRKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-31-23(29)21-19(15-10-26-17-6-4-3-5-13(15)17)20(22(28-21)24(30)32-2)16-11-27-18-8-7-12(25)9-14(16)18/h3-9,11,15,26-28H,10H2,1-2H3.
What are the key properties of dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 449.89 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5-chloro-1H-indol-3-yl)-4-(2,3-dihydro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 71101491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).