methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate

C14H16N2O2 — CID 71768206

IUPACmethyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
SMILESCOC(=O)[C@H]1CNCCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H16N2O2/c1-18-14(17)11-8-15-7-6-10-9-4-2-3-5-12(9)16-13(10)11/h2-5,11,15-16H,6-8H2,1H3/t11-/m0/s1
InChIKeyZWJKWUGXCCUBFM-NSHDSACASA-N
MW244.29 g/mol
LogP1.57
Rot. Bonds1

About methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate

methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 71768206) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID71768206
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
SMILESCOC(=O)[C@H]1CNCCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H16N2O2/c1-18-14(17)11-8-15-7-6-10-9-4-2-3-5-12(9)16-13(10)11/h2-5,11,15-16H,6-8H2,1H3/t11-/m0/s1
InChIKeyZWJKWUGXCCUBFM-NSHDSACASA-N
XLogP1.57
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid
CID 19868835
1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
CID 66641029
N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
CID 151401798
N-naphthalen-1-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
CID 70031753
methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 14218278
methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90748864
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
methyl (3S)-4-oxopiperidine-3-carboxylate
CID 7005146
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
CID 141158550
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl 2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 12762686

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate (CID 71768206) is methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate is COC(=O)[C@H]1CNCCc2c1[nH]c1ccccc21.
What is the InChIKey of methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is ZWJKWUGXCCUBFM-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O2/c1-18-14(17)11-8-15-7-6-10-9-4-2-3-5-12(9)16-13(10)11/h2-5,11,15-16H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate?
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 71768206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).