benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate

C19H16FN3O2 — CID 102231221

IUPACbenzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
SMILESN#C[C@@]12CCN(C(=O)OCc3ccccc3)[C@@H]1Nc1cc(F)ccc12
InChIInChI=1S/C19H16FN3O2/c20-14-6-7-15-16(10-14)22-17-19(15,12-21)8-9-23(17)18(24)25-11-13-4-2-1-3-5-13/h1-7,10,17,22H,8-9,11H2/t17-,19+/m0/s1
InChIKeyXPCLYGKCAHXHRZ-PKOBYXMFSA-N
MW337.35 g/mol
LogP3.38
Rot. Bonds2

About benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate

benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate (PubChem CID 102231221) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
PubChem CID102231221
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Namebenzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
SMILESN#C[C@@]12CCN(C(=O)OCc3ccccc3)[C@@H]1Nc1cc(F)ccc12
InChIInChI=1S/C19H16FN3O2/c20-14-6-7-15-16(10-14)22-17-19(15,12-21)8-9-23(17)18(24)25-11-13-4-2-1-3-5-13/h1-7,10,17,22H,8-9,11H2/t17-,19+/m0/s1
InChIKeyXPCLYGKCAHXHRZ-PKOBYXMFSA-N
XLogP3.38
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
CID 155937103
benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 57475597
benzyl (2S)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 66930475
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504
benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 21112384
benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959258
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
CID 58432875
benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 155674460
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The IUPAC name of benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate (CID 102231221) is benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate.
What is the SMILES notation for benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The canonical SMILES for benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate is N#C[C@@]12CCN(C(=O)OCc3ccccc3)[C@@H]1Nc1cc(F)ccc12.
What is the InChIKey of benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The InChIKey is XPCLYGKCAHXHRZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H16FN3O2/c20-14-6-7-15-16(10-14)22-17-19(15,12-21)8-9-23(17)18(24)25-11-13-4-2-1-3-5-13/h1-7,10,17,22H,8-9,11H2/t17-,19+/m0/s1.
What are the key properties of benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate has a molecular weight of 337.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 102231221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).