ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate

C27H25Cl2F3N2O4 — CID 162613830

IUPACethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)C[C@H]1C
InChIInChI=1S/C27H25Cl2F3N2O4/c1-5-38-26(37)18-12-34(11-14(18)3)25(36)16-6-7-19(28)22(23(16)29)24(35)21-10-17-13(2)8-15(27(30,31)32)9-20(17)33(21)4/h6-10,14,18H,5,11-12H2,1-4H3/t14-,18+/m1/s1
InChIKeyNQOTWQZFPATDSU-KDOFPFPSSA-N
MW569.41 g/mol
LogP6.31
Rot. Bonds5

About ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate

ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate (PubChem CID 162613830) has the molecular formula C27H25Cl2F3N2O4 and a molecular weight of 569.41 g/mol. Its IUPAC name is ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate
PubChem CID162613830
Molecular FormulaC27H25Cl2F3N2O4
Molecular Weight569.41 g/mol
Exact Mass568.11
IUPAC Nameethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)C[C@H]1C
InChIInChI=1S/C27H25Cl2F3N2O4/c1-5-38-26(37)18-12-34(11-14(18)3)25(36)16-6-7-19(28)22(23(16)29)24(35)21-10-17-13(2)8-15(27(30,31)32)9-20(17)33(21)4/h6-10,14,18H,5,11-12H2,1-4H3/t14-,18+/m1/s1
InChIKeyNQOTWQZFPATDSU-KDOFPFPSSA-N
XLogP6.31
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.41
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate (CID 162613830) is ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)C[C@H]1C.
What is the InChIKey of ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate?
The InChIKey is NQOTWQZFPATDSU-KDOFPFPSSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O4/c1-5-38-26(37)18-12-34(11-14(18)3)25(36)16-6-7-19(28)22(23(16)29)24(35)21-10-17-13(2)8-15(27(30,31)32)9-20(17)33(21)4/h6-10,14,18H,5,11-12H2,1-4H3/t14-,18+/m1/s1.
What are the key properties of ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate?
ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate has a molecular weight of 569.41 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 162613830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).