(3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide

C21H29NO — CID 139206534

IUPAC(3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide
SMILESCCCCC[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C21H29NO/c1-2-3-5-9-17-15-14-16-10-8-13-19(16)20(17)21(23)22-18-11-6-4-7-12-18/h4,6-7,11-12,14-17,19-20H,2-3,5,8-10,13H2,1H3,(H,22,23)/t16-,17+,19-,20-/m0/s1
InChIKeyIENRSPNKQJWIMO-HNJRGHQBSA-N
MW311.47 g/mol
LogP5.42
Rot. Bonds6

About (3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide

(3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide (PubChem CID 139206534) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide.

Molecular Properties

Compound Name(3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide
PubChem CID139206534
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide
SMILESCCCCC[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C21H29NO/c1-2-3-5-9-17-15-14-16-10-8-13-19(16)20(17)21(23)22-18-11-6-4-7-12-18/h4,6-7,11-12,14-17,19-20H,2-3,5,8-10,13H2,1H3,(H,22,23)/t16-,17+,19-,20-/m0/s1
InChIKeyIENRSPNKQJWIMO-HNJRGHQBSA-N
XLogP5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide?
The IUPAC name of (3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide (CID 139206534) is (3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide.
What is the SMILES notation for (3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide?
The canonical SMILES for (3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide is CCCCC[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@H]1C(=O)Nc1ccccc1.
What is the InChIKey of (3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide?
The InChIKey is IENRSPNKQJWIMO-HNJRGHQBSA-N. The full InChI is InChI=1S/C21H29NO/c1-2-3-5-9-17-15-14-16-10-8-13-19(16)20(17)21(23)22-18-11-6-4-7-12-18/h4,6-7,11-12,14-17,19-20H,2-3,5,8-10,13H2,1H3,(H,22,23)/t16-,17+,19-,20-/m0/s1.
What are the key properties of (3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide?
(3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide has a molecular weight of 311.47 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aS)-5-pentyl-N-phenyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxamide is sourced from PubChem (CID 139206534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).