methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

C21H19FN2O3 — CID 142834485

IUPACmethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCC2c3ccccc3NC12
InChIInChI=1S/C21H19FN2O3/c1-27-21(26)17-12-24(20(25)13-6-8-14(22)9-7-13)11-10-16-15-4-2-3-5-18(15)23-19(16)17/h2-9,12,16,19,23H,10-11H2,1H3
InChIKeyMOEICVUEQWVDKK-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.31
Rot. Bonds2

About methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 142834485) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID142834485
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Namemethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCC2c3ccccc3NC12
InChIInChI=1S/C21H19FN2O3/c1-27-21(26)17-12-24(20(25)13-6-8-14(22)9-7-13)11-10-16-15-4-2-3-5-18(15)23-19(16)17/h2-9,12,16,19,23H,10-11H2,1H3
InChIKeyMOEICVUEQWVDKK-UHFFFAOYSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 142834485) is methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is COC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCC2c3ccccc3NC12.
What is the InChIKey of methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is MOEICVUEQWVDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-27-21(26)17-12-24(20(25)13-6-8-14(22)9-7-13)11-10-16-15-4-2-3-5-18(15)23-19(16)17/h2-9,12,16,19,23H,10-11H2,1H3.
What are the key properties of methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 366.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 142834485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).