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

C19H29ClN2O4 — CID 119289352

IUPACN-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCOCCOc1cc(NC(=O)C2CC3CCCCC3N2)ccc1OC.Cl
InChIInChI=1S/C19H28N2O4.ClH/c1-23-9-10-25-18-12-14(7-8-17(18)24-2)20-19(22)16-11-13-5-3-4-6-15(13)21-16;/h7-8,12-13,15-16,21H,3-6,9-11H2,1-2H3,(H,20,22);1H
InChIKeySWTYQTHDQMWLAH-UHFFFAOYSA-N
MW384.90 g/mol
LogP3.00
Rot. Bonds7

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

N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119289352) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119289352
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC NameN-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCOCCOc1cc(NC(=O)C2CC3CCCCC3N2)ccc1OC.Cl
InChIInChI=1S/C19H28N2O4.ClH/c1-23-9-10-25-18-12-14(7-8-17(18)24-2)20-19(22)16-11-13-5-3-4-6-15(13)21-16;/h7-8,12-13,15-16,21H,3-6,9-11H2,1-2H3,(H,20,22);1H
InChIKeySWTYQTHDQMWLAH-UHFFFAOYSA-N
XLogP3.00
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 53.00
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-(4-bromo-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290156
N-(3-chloro-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263900
N-(3-acetamido-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119278933
N-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114839778
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119862039
N-(3-chloro-4-ethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119285013
N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119313704
N-[3-(2-methoxyphenyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119281223
methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride
CID 119283536
N-(4-carbamoyl-3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119318631
N-(3-propoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284767
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate
CID 119262165

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119289352) is N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is COCCOc1cc(NC(=O)C2CC3CCCCC3N2)ccc1OC.Cl.
What is the InChIKey of N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is SWTYQTHDQMWLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4.ClH/c1-23-9-10-25-18-12-14(7-8-17(18)24-2)20-19(22)16-11-13-5-3-4-6-15(13)21-16;/h7-8,12-13,15-16,21H,3-6,9-11H2,1-2H3,(H,20,22);1H.
What are the key properties of N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 384.90 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119289352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).