methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate

C22H21Cl2N3O3 — CID 130418154

IUPACmethyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCNC2)cc1
InChIInChI=1S/C22H21Cl2N3O3/c1-27-17-8-7-16(23)19(24)15(17)11-18(27)20(28)26-22(9-10-25-12-22)14-5-3-13(4-6-14)21(29)30-2/h3-8,11,25H,9-10,12H2,1-2H3,(H,26,28)
InChIKeyIFJUEPMERNXPOH-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.89
Rot. Bonds4

About methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate

methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate (PubChem CID 130418154) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate
PubChem CID130418154
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Namemethyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCNC2)cc1
InChIInChI=1S/C22H21Cl2N3O3/c1-27-17-8-7-16(23)19(24)15(17)11-18(27)20(28)26-22(9-10-25-12-22)14-5-3-13(4-6-14)21(29)30-2/h3-8,11,25H,9-10,12H2,1-2H3,(H,26,28)
InChIKeyIFJUEPMERNXPOH-UHFFFAOYSA-N
XLogP3.89
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate (CID 130418154) is methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCNC2)cc1.
What is the InChIKey of methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate?
The InChIKey is IFJUEPMERNXPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-27-17-8-7-16(23)19(24)15(17)11-18(27)20(28)26-22(9-10-25-12-22)14-5-3-13(4-6-14)21(29)30-2/h3-8,11,25H,9-10,12H2,1-2H3,(H,26,28).
What are the key properties of methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate?
methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate has a molecular weight of 446.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate is sourced from PubChem (CID 130418154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).