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

C24H22Cl2F3N3O3 — CID 130407723

IUPACmethyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3[nH]c4ccc(Cl)c(Cl)c4c3C)CCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C24H22Cl2F3N3O3/c1-13-18-17(8-7-16(25)19(18)26)30-20(13)21(33)31-23(9-10-32(11-23)12-24(27,28)29)15-5-3-14(4-6-15)22(34)35-2/h3-8,30H,9-12H2,1-2H3,(H,31,33)
InChIKeyDAGBJIOQNFWEKC-UHFFFAOYSA-N
MW528.36 g/mol
LogP5.46
Rot. Bonds5

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

methyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate (PubChem CID 130407723) has the molecular formula C24H22Cl2F3N3O3 and a molecular weight of 528.36 g/mol. Its IUPAC name is methyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate
PubChem CID130407723
Molecular FormulaC24H22Cl2F3N3O3
Molecular Weight528.36 g/mol
Exact Mass527.10
IUPAC Namemethyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3[nH]c4ccc(Cl)c(Cl)c4c3C)CCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C24H22Cl2F3N3O3/c1-13-18-17(8-7-16(25)19(18)26)30-20(13)21(33)31-23(9-10-32(11-23)12-24(27,28)29)15-5-3-14(4-6-15)22(34)35-2/h3-8,30H,9-12H2,1-2H3,(H,31,33)
InChIKeyDAGBJIOQNFWEKC-UHFFFAOYSA-N
XLogP5.46
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.36
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
CID 155907493
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130407999
4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid
CID 130418263
4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155513145
4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid
CID 155516908
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid
CID 155523199
4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorobenzoic acid
CID 155525342
4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155534368
4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
CID 155516063
ethyl 3-[2-(tert-butylamino)-1-[(3,4-dichlorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 56943014
5-Chloro-2-(1-methyl-2-oxo-1,2,3,4-tetrahydro-quinolin-3-ylcarbamoyl)-1H-indole-6-carboxylic acid methyl ester
CID 44358205
Methyl (E)-4-((2-(5-chloro-1H-indole-2-carbonyl)hydrazono)methyl)benzoate (15)
CID 134612397

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate (CID 130407723) is methyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3[nH]c4ccc(Cl)c(Cl)c4c3C)CCN(CC(F)(F)F)C2)cc1.
What is the InChIKey of methyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate?
The InChIKey is DAGBJIOQNFWEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3N3O3/c1-13-18-17(8-7-16(25)19(18)26)30-20(13)21(33)31-23(9-10-32(11-23)12-24(27,28)29)15-5-3-14(4-6-15)22(34)35-2/h3-8,30H,9-12H2,1-2H3,(H,31,33).
What are the key properties of methyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate?
methyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate has a molecular weight of 528.36 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate is sourced from PubChem (CID 130407723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).