dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate

C25H19Cl2N3O4 — CID 118712025

IUPACdimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c[nH]c3ccc(Cl)cc23)c(-c2c[nH]c3ccc(Cl)cc23)c(C(=O)OC)n1C
InChIInChI=1S/C25H19Cl2N3O4/c1-30-22(24(31)33-2)20(16-10-28-18-6-4-12(26)8-14(16)18)21(23(30)25(32)34-3)17-11-29-19-7-5-13(27)9-15(17)19/h4-11,28-29H,1-3H3
InChIKeyHDSWTZRUKHSYDF-UHFFFAOYSA-N
MW496.35 g/mol
LogP6.20
Rot. Bonds4

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

dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate (PubChem CID 118712025) has the molecular formula C25H19Cl2N3O4 and a molecular weight of 496.35 g/mol. Its IUPAC name is dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate
PubChem CID118712025
Molecular FormulaC25H19Cl2N3O4
Molecular Weight496.35 g/mol
Exact Mass495.08
IUPAC Namedimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c[nH]c3ccc(Cl)cc23)c(-c2c[nH]c3ccc(Cl)cc23)c(C(=O)OC)n1C
InChIInChI=1S/C25H19Cl2N3O4/c1-30-22(24(31)33-2)20(16-10-28-18-6-4-12(26)8-14(16)18)21(23(30)25(32)34-3)17-11-29-19-7-5-13(27)9-15(17)19/h4-11,28-29H,1-3H3
InChIKeyHDSWTZRUKHSYDF-UHFFFAOYSA-N
XLogP6.20
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.35
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate (CID 118712025) is dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate is COC(=O)c1c(-c2c[nH]c3ccc(Cl)cc23)c(-c2c[nH]c3ccc(Cl)cc23)c(C(=O)OC)n1C.
What is the InChIKey of dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate?
The InChIKey is HDSWTZRUKHSYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4/c1-30-22(24(31)33-2)20(16-10-28-18-6-4-12(26)8-14(16)18)21(23(30)25(32)34-3)17-11-29-19-7-5-13(27)9-15(17)19/h4-11,28-29H,1-3H3.
What are the key properties of dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate?
dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate has a molecular weight of 496.35 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate is sourced from PubChem (CID 118712025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).