methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate

C23H17Cl2N3O2 — CID 118711964

IUPACmethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2c[nH]c3ccc(Cl)cc23)c(-c2c[nH]c3ccc(Cl)cc23)cn1C
InChIInChI=1S/C23H17Cl2N3O2/c1-28-11-18(16-9-26-19-5-3-12(24)7-14(16)19)21(22(28)23(29)30-2)17-10-27-20-6-4-13(25)8-15(17)20/h3-11,26-27H,1-2H3
InChIKeyWTHPKNLNQHMHLV-UHFFFAOYSA-N
MW438.31 g/mol
LogP6.42
Rot. Bonds3

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

methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate (PubChem CID 118711964) has the molecular formula C23H17Cl2N3O2 and a molecular weight of 438.31 g/mol. Its IUPAC name is methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate
PubChem CID118711964
Molecular FormulaC23H17Cl2N3O2
Molecular Weight438.31 g/mol
Exact Mass437.07
IUPAC Namemethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2c[nH]c3ccc(Cl)cc23)c(-c2c[nH]c3ccc(Cl)cc23)cn1C
InChIInChI=1S/C23H17Cl2N3O2/c1-28-11-18(16-9-26-19-5-3-12(24)7-14(16)19)21(22(28)23(29)30-2)17-10-27-20-6-4-13(25)8-15(17)20/h3-11,26-27H,1-2H3
InChIKeyWTHPKNLNQHMHLV-UHFFFAOYSA-N
XLogP6.42
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.31
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate (CID 118711964) is methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate is COC(=O)c1c(-c2c[nH]c3ccc(Cl)cc23)c(-c2c[nH]c3ccc(Cl)cc23)cn1C.
What is the InChIKey of methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate?
The InChIKey is WTHPKNLNQHMHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O2/c1-28-11-18(16-9-26-19-5-3-12(24)7-14(16)19)21(22(28)23(29)30-2)17-10-27-20-6-4-13(25)8-15(17)20/h3-11,26-27H,1-2H3.
What are the key properties of methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate?
methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate has a molecular weight of 438.31 g/mol, XLogP of 6.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 118711964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).