(2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide

C16H19F2N3O2 — CID 124838704

IUPAC(2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H19F2N3O2/c17-10-5-6-12(11(18)8-10)20-16(23)21-13-4-2-1-3-9(13)7-14(21)15(19)22/h5-6,8-9,13-14H,1-4,7H2,(H2,19,22)(H,20,23)/t9-,13+,14-/m0/s1
InChIKeyBBPXYAVJJFMBEZ-FZZIBODNSA-N
MW323.34 g/mol
LogP2.62
Rot. Bonds2

About (2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide

(2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide (PubChem CID 124838704) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide
PubChem CID124838704
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name(2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H19F2N3O2/c17-10-5-6-12(11(18)8-10)20-16(23)21-13-4-2-1-3-9(13)7-14(21)15(19)22/h5-6,8-9,13-14H,1-4,7H2,(H2,19,22)(H,20,23)/t9-,13+,14-/m0/s1
InChIKeyBBPXYAVJJFMBEZ-FZZIBODNSA-N
XLogP2.62
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide?
The IUPAC name of (2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide (CID 124838704) is (2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide.
What is the SMILES notation for (2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide?
The canonical SMILES for (2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide is NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide?
The InChIKey is BBPXYAVJJFMBEZ-FZZIBODNSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c17-10-5-6-12(11(18)8-10)20-16(23)21-13-4-2-1-3-9(13)7-14(21)15(19)22/h5-6,8-9,13-14H,1-4,7H2,(H2,19,22)(H,20,23)/t9-,13+,14-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide?
(2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide has a molecular weight of 323.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide is sourced from PubChem (CID 124838704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).