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

C17H22N2O3 — CID 119262165

IUPACmethyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC3CCCCC3N2)cc1
InChIInChI=1S/C17H22N2O3/c1-22-17(21)11-6-8-13(9-7-11)18-16(20)15-10-12-4-2-3-5-14(12)19-15/h6-9,12,14-15,19H,2-5,10H2,1H3,(H,18,20)
InChIKeySORGUDGUOGZHIF-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.33
Rot. Bonds3

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

methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate (PubChem CID 119262165) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate
PubChem CID119262165
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC3CCCCC3N2)cc1
InChIInChI=1S/C17H22N2O3/c1-22-17(21)11-6-8-13(9-7-11)18-16(20)15-10-12-4-2-3-5-14(12)19-15/h6-9,12,14-15,19H,2-5,10H2,1H3,(H,18,20)
InChIKeySORGUDGUOGZHIF-UHFFFAOYSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[4-(phenylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119307798
methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride
CID 119283536
N-[4-(phenylcarbamoylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277181
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119885308
N-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114839778
N-(4-carbamoyl-3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119318631
N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310674
N-(3-chloro-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263900
N-(4-bromo-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290156
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119286915
N-(3-acetamido-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119278933
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate?
The IUPAC name of methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate (CID 119262165) is methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate?
The canonical SMILES for methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate is COC(=O)c1ccc(NC(=O)C2CC3CCCCC3N2)cc1.
What is the InChIKey of methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate?
The InChIKey is SORGUDGUOGZHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-22-17(21)11-6-8-13(9-7-11)18-16(20)15-10-12-4-2-3-5-14(12)19-15/h6-9,12,14-15,19H,2-5,10H2,1H3,(H,18,20).
What are the key properties of methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate?
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate has a molecular weight of 302.37 g/mol, XLogP of 2.33, 3 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)benzoate is sourced from PubChem (CID 119262165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).