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

C28H25Cl2N3O3 — CID 130418155

IUPACmethyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCN(c3ccccc3)C2)cc1
InChIInChI=1S/C28H25Cl2N3O3/c1-32-23-13-12-22(29)25(30)21(23)16-24(32)26(34)31-28(19-10-8-18(9-11-19)27(35)36-2)14-15-33(17-28)20-6-4-3-5-7-20/h3-13,16H,14-15,17H2,1-2H3,(H,31,34)
InChIKeyUHBFUENVODTKJM-UHFFFAOYSA-N
MW522.43 g/mol
LogP5.81
Rot. Bonds5

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

methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate (PubChem CID 130418155) has the molecular formula C28H25Cl2N3O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate
PubChem CID130418155
Molecular FormulaC28H25Cl2N3O3
Molecular Weight522.43 g/mol
Exact Mass521.13
IUPAC Namemethyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCN(c3ccccc3)C2)cc1
InChIInChI=1S/C28H25Cl2N3O3/c1-32-23-13-12-22(29)25(30)21(23)16-24(32)26(34)31-28(19-10-8-18(9-11-19)27(35)36-2)14-15-33(17-28)20-6-4-3-5-7-20/h3-13,16H,14-15,17H2,1-2H3,(H,31,34)
InChIKeyUHBFUENVODTKJM-UHFFFAOYSA-N
XLogP5.81
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 55.81
H-Bond Donors ≤ 51
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]-1-phenylpyrrolidin-3-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate (CID 130418155) is methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCN(c3ccccc3)C2)cc1.
What is the InChIKey of methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate?
The InChIKey is UHBFUENVODTKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O3/c1-32-23-13-12-22(29)25(30)21(23)16-24(32)26(34)31-28(19-10-8-18(9-11-19)27(35)36-2)14-15-33(17-28)20-6-4-3-5-7-20/h3-13,16H,14-15,17H2,1-2H3,(H,31,34).
What are the key properties of methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate?
methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoate has a molecular weight of 522.43 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 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]-1-phenylpyrrolidin-3-yl]benzoate is sourced from PubChem (CID 130418155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).