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

C20H31ClN2O4 — CID 119344804

IUPACN-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCOc1cc(OC)cc(OCCCNC(=O)C2CC3CCCCC3N2)c1.Cl
InChIInChI=1S/C20H30N2O4.ClH/c1-24-15-11-16(25-2)13-17(12-15)26-9-5-8-21-20(23)19-10-14-6-3-4-7-18(14)22-19;/h11-14,18-19,22H,3-10H2,1-2H3,(H,21,23);1H
InChIKeyWIWMCKUPDKGUBP-UHFFFAOYSA-N
MW398.93 g/mol
LogP2.93
Rot. Bonds8

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

N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119344804) has the molecular formula C20H31ClN2O4 and a molecular weight of 398.93 g/mol. Its IUPAC name is N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119344804
Molecular FormulaC20H31ClN2O4
Molecular Weight398.93 g/mol
Exact Mass398.20
IUPAC NameN-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCOc1cc(OC)cc(OCCCNC(=O)C2CC3CCCCC3N2)c1.Cl
InChIInChI=1S/C20H30N2O4.ClH/c1-24-15-11-16(25-2)13-17(12-15)26-9-5-8-21-20(23)19-10-14-6-3-4-7-18(14)22-19;/h11-14,18-19,22H,3-10H2,1-2H3,(H,21,23);1H
InChIKeyWIWMCKUPDKGUBP-UHFFFAOYSA-N
XLogP2.93
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
CID 119268693
N-(4-ethoxybutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119288793
N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119306726
N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119271840
N-[(2,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119278469
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828
N-[3-(1-phenylethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119273555
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795254
N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119847897
N-pent-4-ynyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106221910
N-[3-(methylamino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293827

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119344804) is N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is COc1cc(OC)cc(OCCCNC(=O)C2CC3CCCCC3N2)c1.Cl.
What is the InChIKey of N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is WIWMCKUPDKGUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4.ClH/c1-24-15-11-16(25-2)13-17(12-15)26-9-5-8-21-20(23)19-10-14-6-3-4-7-18(14)22-19;/h11-14,18-19,22H,3-10H2,1-2H3,(H,21,23);1H.
What are the key properties of N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 398.93 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119344804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).