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

C19H29ClN2O4 — CID 119271840

IUPACN-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C19H28N2O4.ClH/c1-23-16-10-18(25-3)17(24-2)9-13(16)11-20-19(22)15-8-12-6-4-5-7-14(12)21-15;/h9-10,12,14-15,21H,4-8,11H2,1-3H3,(H,20,22);1H
InChIKeyZIOXTNRZOOUCII-UHFFFAOYSA-N
MW384.90 g/mol
LogP2.67
Rot. Bonds6

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

N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119271840) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119271840
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC NameN-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C19H28N2O4.ClH/c1-23-16-10-18(25-3)17(24-2)9-13(16)11-20-19(22)15-8-12-6-4-5-7-14(12)21-15;/h9-10,12,14-15,21H,4-8,11H2,1-3H3,(H,20,22);1H
InChIKeyZIOXTNRZOOUCII-UHFFFAOYSA-N
XLogP2.67
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119311800
N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119306726
N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119344804
N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119339585
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119340940
N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119339618
N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119280612
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119275603
N-[[2-(propoxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119295267

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119271840) is N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is COc1cc(OC)c(OC)cc1CNC(=O)C1CC2CCCCC2N1.Cl.
What is the InChIKey of N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is ZIOXTNRZOOUCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4.ClH/c1-23-16-10-18(25-3)17(24-2)9-13(16)11-20-19(22)15-8-12-6-4-5-7-14(12)21-15;/h9-10,12,14-15,21H,4-8,11H2,1-3H3,(H,20,22);1H.
What are the key properties of N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[(2,4,5-trimethoxyphenyl)methyl]-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 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119271840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).