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

C24H22Cl2F3N3O3 — CID 130418814

IUPACmethyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C24H22Cl2F3N3O3/c1-31-18-8-7-17(25)20(26)16(18)11-19(31)21(33)30-23(9-10-32(12-23)13-24(27,28)29)15-5-3-14(4-6-15)22(34)35-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,30,33)
InChIKeyBBIWEQRVMALCBI-UHFFFAOYSA-N
MW528.36 g/mol
LogP5.16
Rot. Bonds5

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

methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate (PubChem CID 130418814) has the molecular formula C24H22Cl2F3N3O3 and a molecular weight of 528.36 g/mol. Its IUPAC name is methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate
PubChem CID130418814
Molecular FormulaC24H22Cl2F3N3O3
Molecular Weight528.36 g/mol
Exact Mass527.10
IUPAC Namemethyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C24H22Cl2F3N3O3/c1-31-18-8-7-17(25)20(26)16(18)11-19(31)21(33)30-23(9-10-32(12-23)13-24(27,28)29)15-5-3-14(4-6-15)22(34)35-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,30,33)
InChIKeyBBIWEQRVMALCBI-UHFFFAOYSA-N
XLogP5.16
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.36
LogP ≤ 55.16
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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate (CID 130418814) is methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCN(CC(F)(F)F)C2)cc1.
What is the InChIKey of methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate?
The InChIKey is BBIWEQRVMALCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3N3O3/c1-31-18-8-7-17(25)20(26)16(18)11-19(31)21(33)30-23(9-10-32(12-23)13-24(27,28)29)15-5-3-14(4-6-15)22(34)35-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,30,33).
What are the key properties of methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate?
methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate has a molecular weight of 528.36 g/mol, XLogP of 5.16, 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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate is sourced from PubChem (CID 130418814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).