N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C20H30N2O3 — CID 119306726

IUPACN-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCOc1ccc(CCCNC(=O)C2CC3CCCCC3N2)cc1OC
InChIInChI=1S/C20H30N2O3/c1-24-18-10-9-14(12-19(18)25-2)6-5-11-21-20(23)17-13-15-7-3-4-8-16(15)22-17/h9-10,12,15-17,22H,3-8,11,13H2,1-2H3,(H,21,23)
InChIKeyTVCBXQXZYRQRLW-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.67
Rot. Bonds7

About N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119306726) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119306726
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC NameN-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCOc1ccc(CCCNC(=O)C2CC3CCCCC3N2)cc1OC
InChIInChI=1S/C20H30N2O3/c1-24-18-10-9-14(12-19(18)25-2)6-5-11-21-20(23)17-13-15-7-3-4-8-16(15)22-17/h9-10,12,15-17,22H,3-8,11,13H2,1-2H3,(H,21,23)
InChIKeyTVCBXQXZYRQRLW-UHFFFAOYSA-N
XLogP2.67
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119278469
N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119344804
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
CID 119268693
N-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24708482
N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119263802
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 119754660
N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289352
N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119331909
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119311800
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116549371
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795254
N-[3-[(4-fluorobenzoyl)amino]propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119323217

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119306726) is N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is COc1ccc(CCCNC(=O)C2CC3CCCCC3N2)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is TVCBXQXZYRQRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-24-18-10-9-14(12-19(18)25-2)6-5-11-21-20(23)17-13-15-7-3-4-8-16(15)22-17/h9-10,12,15-17,22H,3-8,11,13H2,1-2H3,(H,21,23).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119306726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).