methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride

C14H25ClN2O3 — CID 119268693

IUPACmethyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
SMILESCOC(=O)CCCNC(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C14H24N2O3.ClH/c1-19-13(17)7-4-8-15-14(18)12-9-10-5-2-3-6-11(10)16-12;/h10-12,16H,2-9H2,1H3,(H,15,18);1H
InChIKeyNGZFQQKMQUMYAX-UHFFFAOYSA-N
MW304.82 g/mol
LogP1.40
Rot. Bonds5

About methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride

methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride (PubChem CID 119268693) has the molecular formula C14H25ClN2O3 and a molecular weight of 304.82 g/mol. Its IUPAC name is methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
PubChem CID119268693
Molecular FormulaC14H25ClN2O3
Molecular Weight304.82 g/mol
Exact Mass304.16
IUPAC Namemethyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
SMILESCOC(=O)CCCNC(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C14H24N2O3.ClH/c1-19-13(17)7-4-8-15-14(18)12-9-10-5-2-3-6-11(10)16-12;/h10-12,16H,2-9H2,1H3,(H,15,18);1H
InChIKeyNGZFQQKMQUMYAX-UHFFFAOYSA-N
XLogP1.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride with MolForge

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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
N-(4-ethoxybutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119288793
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828
N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119291988
N-[4-(cyclopropylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 79377074
N-[3-(methylamino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293827
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795254
methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate
CID 119320150
N-[3-(3,5-dimethoxyphenoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119344804
N-pent-4-ynyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106221910
N-[3-(cyclohexylamino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119299472
N-[3-(4-methylpiperidin-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119835616

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride?
The IUPAC name of methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride (CID 119268693) is methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride.
What is the SMILES notation for methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride?
The canonical SMILES for methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride is COC(=O)CCCNC(=O)C1CC2CCCCC2N1.Cl.
What is the InChIKey of methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride?
The InChIKey is NGZFQQKMQUMYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3.ClH/c1-19-13(17)7-4-8-15-14(18)12-9-10-5-2-3-6-11(10)16-12;/h10-12,16H,2-9H2,1H3,(H,15,18);1H.
What are the key properties of methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride?
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride has a molecular weight of 304.82 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride is sourced from PubChem (CID 119268693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).