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

C24H23FN2O2 — CID 129418941

IUPAC(2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESC#Cc1cccc(NC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H23FN2O2/c1-2-16-6-5-8-20(14-16)26-23(28)22-15-18-7-3-4-9-21(18)27(22)24(29)17-10-12-19(25)13-11-17/h1,5-6,8,10-14,18,21-22H,3-4,7,9,15H2,(H,26,28)/t18-,21+,22-/m0/s1
InChIKeyHXGHCEBGUYFSPZ-BWAGFHJFSA-N
MW390.46 g/mol
LogP4.22
Rot. Bonds3

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

(2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 129418941) has the molecular formula C24H23FN2O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is (2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID129418941
Molecular FormulaC24H23FN2O2
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Name(2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESC#Cc1cccc(NC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H23FN2O2/c1-2-16-6-5-8-20(14-16)26-23(28)22-15-18-7-3-4-9-21(18)27(22)24(29)17-10-12-19(25)13-11-17/h1,5-6,8,10-14,18,21-22H,3-4,7,9,15H2,(H,26,28)/t18-,21+,22-/m0/s1
InChIKeyHXGHCEBGUYFSPZ-BWAGFHJFSA-N
XLogP4.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 129418941) is (2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is C#Cc1cccc(NC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is HXGHCEBGUYFSPZ-BWAGFHJFSA-N. The full InChI is InChI=1S/C24H23FN2O2/c1-2-16-6-5-8-20(14-16)26-23(28)22-15-18-7-3-4-9-21(18)27(22)24(29)17-10-12-19(25)13-11-17/h1,5-6,8,10-14,18,21-22H,3-4,7,9,15H2,(H,26,28)/t18-,21+,22-/m0/s1.
What are the key properties of (2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 129418941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).