ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

C16H18N2O3 — CID 91271831

IUPACethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1C=NCCc2c1[nH]c1ccc(OC)cc21
InChIInChI=1S/C16H18N2O3/c1-3-21-16(19)13-9-17-7-6-11-12-8-10(20-2)4-5-14(12)18-15(11)13/h4-5,8-9,13,18H,3,6-7H2,1-2H3
InChIKeyJIQRSXIBKCKVIX-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.45
Rot. Bonds3

About ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 91271831) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID91271831
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1C=NCCc2c1[nH]c1ccc(OC)cc21
InChIInChI=1S/C16H18N2O3/c1-3-21-16(19)13-9-17-7-6-11-12-8-10(20-2)4-5-14(12)18-15(11)13/h4-5,8-9,13,18H,3,6-7H2,1-2H3
InChIKeyJIQRSXIBKCKVIX-UHFFFAOYSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90997189
propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 91608964
ethyl 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 118868692
methyl (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7055191
2-(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetamide
CID 136594970
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545
ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 90896810
2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 7038452
2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate
CID 5215808
diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
CID 101391450
ethyl 3-(6-methoxy-2-oxo-1H-quinolin-4-yl)triazole-4-carboxylate
CID 155927166
7-methoxy-3-nitroso-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 54166241

Frequently Asked Questions

What is the IUPAC name of ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 91271831) is ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1C=NCCc2c1[nH]c1ccc(OC)cc21.
What is the InChIKey of ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is JIQRSXIBKCKVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-21-16(19)13-9-17-7-6-11-12-8-10(20-2)4-5-14(12)18-15(11)13/h4-5,8-9,13,18H,3,6-7H2,1-2H3.
What are the key properties of ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 91271831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).