propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C23H21FN2O3 — CID 25223265

IUPACpropyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C23H21FN2O3/c1-2-13-29-23(28)19-14-26(22(27)15-7-9-16(24)10-8-15)12-11-18-17-5-3-4-6-20(17)25-21(18)19/h3-10,14,25H,2,11-13H2,1H3
InChIKeyUXWXMEIWIMCRLD-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.30
Rot. Bonds4

About propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 25223265) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID25223265
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Namepropyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C23H21FN2O3/c1-2-13-29-23(28)19-14-26(22(27)15-7-9-16(24)10-8-15)12-11-18-17-5-3-4-6-20(17)25-21(18)19/h3-10,14,25H,2,11-13H2,1H3
InChIKeyUXWXMEIWIMCRLD-UHFFFAOYSA-N
XLogP4.30
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 25223265) is propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is UXWXMEIWIMCRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-2-13-29-23(28)19-14-26(22(27)15-7-9-16(24)10-8-15)12-11-18-17-5-3-4-6-20(17)25-21(18)19/h3-10,14,25H,2,11-13H2,1H3.
What are the key properties of propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 25223265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).