propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

C16H18N2O2 — CID 25223167

IUPACpropan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CNCCc2c1[nH]c1ccccc21
InChIInChI=1S/C16H18N2O2/c1-10(2)20-16(19)13-9-17-8-7-12-11-5-3-4-6-14(11)18-15(12)13/h3-6,9-10,17-18H,7-8H2,1-2H3
InChIKeyCTLRCYFHXCLFRC-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.61
Rot. Bonds2

About propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 25223167) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID25223167
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namepropan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CNCCc2c1[nH]c1ccccc21
InChIInChI=1S/C16H18N2O2/c1-10(2)20-16(19)13-9-17-8-7-12-11-5-3-4-6-14(11)18-15(12)13/h3-6,9-10,17-18H,7-8H2,1-2H3
InChIKeyCTLRCYFHXCLFRC-UHFFFAOYSA-N
XLogP2.61
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate
CID 90738927
propan-2-yl 3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640179
propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640617
propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 58171806
propan-2-yl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640202
propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640448
ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640350
propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate
CID 143489529
ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640158
propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640283
propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45104637
ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 158166358

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 25223167) is propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CNCCc2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is CTLRCYFHXCLFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10(2)20-16(19)13-9-17-8-7-12-11-5-3-4-6-14(11)18-15(12)13/h3-6,9-10,17-18H,7-8H2,1-2H3.
What are the key properties of propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 25223167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).