(4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C24H22F3N3O3 — CID 167774968

IUPAC(4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESO=C(OCc1nc2c(F)cccc2[nH]1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H22F3N3O3/c25-14-8-9-15(17(27)11-14)23(31)30-19-7-2-1-4-13(19)10-20(30)24(32)33-12-21-28-18-6-3-5-16(26)22(18)29-21/h3,5-6,8-9,11,13,19-20H,1-2,4,7,10,12H2,(H,28,29)/t13-,19-,20-/m0/s1
InChIKeyPFWFXTYXIODBDC-MRFFXTKBSA-N
MW457.45 g/mol
LogP4.50
Rot. Bonds4

About (4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

(4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 167774968) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is (4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Name(4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID167774968
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name(4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESO=C(OCc1nc2c(F)cccc2[nH]1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H22F3N3O3/c25-14-8-9-15(17(27)11-14)23(31)30-19-7-2-1-4-13(19)10-20(30)24(32)33-12-21-28-18-6-3-5-16(26)22(18)29-21/h3,5-6,8-9,11,13,19-20H,1-2,4,7,10,12H2,(H,28,29)/t13-,19-,20-/m0/s1
InChIKeyPFWFXTYXIODBDC-MRFFXTKBSA-N
XLogP4.50
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 166357644
(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119376379
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119486758
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119389835
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119389834
N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119997928
(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731267
1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119428559
(2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 100853985
1-(2-fluoro-4-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169139
(2S,3aR,7aR)-1-(2,3-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125130258
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of (4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 167774968) is (4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for (4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for (4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is O=C(OCc1nc2c(F)cccc2[nH]1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1F.
What is the InChIKey of (4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is PFWFXTYXIODBDC-MRFFXTKBSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-14-8-9-15(17(27)11-14)23(31)30-19-7-2-1-4-13(19)10-20(30)24(32)33-12-21-28-18-6-3-5-16(26)22(18)29-21/h3,5-6,8-9,11,13,19-20H,1-2,4,7,10,12H2,(H,28,29)/t13-,19-,20-/m0/s1.
What are the key properties of (4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
(4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 457.45 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 167774968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).