methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate

C20H16F3N3O2 — CID 135003337

IUPACmethyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(C(F)(F)F)=Nc2ccccc2N[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C20H16F3N3O2/c1-28-19(27)16-17(12-10-24-13-7-3-2-6-11(12)13)25-14-8-4-5-9-15(14)26-18(16)20(21,22)23/h2-10,16-17,24-25H,1H3/t16-,17+/m0/s1
InChIKeyYGZZBEBUZCTZRN-DLBZAZTESA-N
MW387.36 g/mol
LogP4.76
Rot. Bonds2

About methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate

methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 135003337) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID135003337
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Namemethyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(C(F)(F)F)=Nc2ccccc2N[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C20H16F3N3O2/c1-28-19(27)16-17(12-10-24-13-7-3-2-6-11(12)13)25-14-8-4-5-9-15(14)26-18(16)20(21,22)23/h2-10,16-17,24-25H,1H3/t16-,17+/m0/s1
InChIKeyYGZZBEBUZCTZRN-DLBZAZTESA-N
XLogP4.76
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-indol-3-yl)-4-methoxy-3-methyl-1,2,3,4-tetrahydroquinoline
CID 59936471
dimethyl 3,4-bis(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dicarboxylate
CID 163112824
cis-(1S,2S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 129368450
bis(2-methoxyethyl) 4-(1H-indol-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4155014
methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate
CID 5373017
N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
CID 71168884
trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate
CID 97352587
methyl 2-(1H-indol-3-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 134933961
(6R,6aS)-3-hydroxy-6-(1H-indol-3-yl)-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 10021606
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl acetate;3-methyl-1H-indole
CID 90804638
2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid
CID 163423454

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate (CID 135003337) is methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate is COC(=O)[C@@H]1C(C(F)(F)F)=Nc2ccccc2N[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is YGZZBEBUZCTZRN-DLBZAZTESA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-28-19(27)16-17(12-10-24-13-7-3-2-6-11(12)13)25-14-8-4-5-9-15(14)26-18(16)20(21,22)23/h2-10,16-17,24-25H,1H3/t16-,17+/m0/s1.
What are the key properties of methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 387.36 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 135003337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).