methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate

C22H14Cl3N3O2 — CID 11271102

IUPACmethyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2c[nH]c3cc(Cl)c(Cl)cc23)c1-c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3
InChIKeyHJXJUNZGSRTQEN-UHFFFAOYSA-N
MW458.73 g/mol
LogP7.06
Rot. Bonds3

About methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate

methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate (PubChem CID 11271102) has the molecular formula C22H14Cl3N3O2 and a molecular weight of 458.73 g/mol. Its IUPAC name is methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate
PubChem CID11271102
Molecular FormulaC22H14Cl3N3O2
Molecular Weight458.73 g/mol
Exact Mass457.02
IUPAC Namemethyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2c[nH]c3cc(Cl)c(Cl)cc23)c1-c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3
InChIKeyHJXJUNZGSRTQEN-UHFFFAOYSA-N
XLogP7.06
TPSA73.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate (CID 11271102) is methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(-c2c[nH]c3cc(Cl)c(Cl)cc23)c1-c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is HJXJUNZGSRTQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3.
What are the key properties of methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 458.73 g/mol, XLogP of 7.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-1H-indol-3-yl)-4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11271102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).