(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C16H18ClFN2O2 — CID 98731267

IUPAC(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H18ClFN2O2/c17-10-5-6-11(12(18)8-10)16(22)20-13-4-2-1-3-9(13)7-14(20)15(19)21/h5-6,8-9,13-14H,1-4,7H2,(H2,19,21)/t9-,13+,14+/m1/s1
InChIKeyXKTNIWYYRCTVTL-IIMNLJJBSA-N
MW324.78 g/mol
LogP2.74
Rot. Bonds2

About (2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 98731267) has the molecular formula C16H18ClFN2O2 and a molecular weight of 324.78 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID98731267
Molecular FormulaC16H18ClFN2O2
Molecular Weight324.78 g/mol
Exact Mass324.10
IUPAC Name(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H18ClFN2O2/c17-10-5-6-11(12(18)8-10)16(22)20-13-4-2-1-3-9(13)7-14(20)15(19)21/h5-6,8-9,13-14H,1-4,7H2,(H2,19,21)/t9-,13+,14+/m1/s1
InChIKeyXKTNIWYYRCTVTL-IIMNLJJBSA-N
XLogP2.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 98731267) is (2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(Cl)cc1F.
What is the InChIKey of (2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is XKTNIWYYRCTVTL-IIMNLJJBSA-N. The full InChI is InChI=1S/C16H18ClFN2O2/c17-10-5-6-11(12(18)8-10)16(22)20-13-4-2-1-3-9(13)7-14(20)15(19)21/h5-6,8-9,13-14H,1-4,7H2,(H2,19,21)/t9-,13+,14+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 324.78 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 98731267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).