N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C21H30N2O3 — CID 119311800

IUPACN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESC=CCc1cc(CNC(=O)C2CC3CCCCC3N2)cc(OC)c1OC
InChIInChI=1S/C21H30N2O3/c1-4-7-16-10-14(11-19(25-2)20(16)26-3)13-22-21(24)18-12-15-8-5-6-9-17(15)23-18/h4,10-11,15,17-18,23H,1,5-9,12-13H2,2-3H3,(H,22,24)
InChIKeyHMUZELWSWCUOIN-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.97
Rot. Bonds7

About N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119311800) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119311800
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESC=CCc1cc(CNC(=O)C2CC3CCCCC3N2)cc(OC)c1OC
InChIInChI=1S/C21H30N2O3/c1-4-7-16-10-14(11-19(25-2)20(16)26-3)13-22-21(24)18-12-15-8-5-6-9-17(15)23-18/h4,10-11,15,17-18,23H,1,5-9,12-13H2,2-3H3,(H,22,24)
InChIKeyHMUZELWSWCUOIN-UHFFFAOYSA-N
XLogP2.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119271840
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]morpholine-3-carboxamide
CID 119763446
3-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119763451
N-[(2,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119278469
N-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24708482
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]cyclopentanamine
CID 119123293
N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119306726
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylpropanamide
CID 49367786
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119763455
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119886346
3-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311803
N-[[3-(hydroxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796363

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119311800) is N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is C=CCc1cc(CNC(=O)C2CC3CCCCC3N2)cc(OC)c1OC.
What is the InChIKey of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is HMUZELWSWCUOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-7-16-10-14(11-19(25-2)20(16)26-3)13-22-21(24)18-12-15-8-5-6-9-17(15)23-18/h4,10-11,15,17-18,23H,1,5-9,12-13H2,2-3H3,(H,22,24).
What are the key properties of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119311800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).