10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

C18H18ClFN2 — CID 21132037

IUPAC10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESFc1ccc(-c2cccc3c2C2CCNCCC2N3)cc1Cl
InChIInChI=1S/C18H18ClFN2/c19-14-10-11(4-5-15(14)20)12-2-1-3-17-18(12)13-6-8-21-9-7-16(13)22-17/h1-5,10,13,16,21-22H,6-9H2
InChIKeyYUCDFIOAZZTYSE-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.41
Rot. Bonds1

About 10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (PubChem CID 21132037) has the molecular formula C18H18ClFN2 and a molecular weight of 316.81 g/mol. Its IUPAC name is 10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
PubChem CID21132037
Molecular FormulaC18H18ClFN2
Molecular Weight316.81 g/mol
Exact Mass316.11
IUPAC Name10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESFc1ccc(-c2cccc3c2C2CCNCCC2N3)cc1Cl
InChIInChI=1S/C18H18ClFN2/c19-14-10-11(4-5-15(14)20)12-2-1-3-17-18(12)13-6-8-21-9-7-16(13)22-17/h1-5,10,13,16,21-22H,6-9H2
InChIKeyYUCDFIOAZZTYSE-UHFFFAOYSA-N
XLogP4.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The IUPAC name of 10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (CID 21132037) is 10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.
What is the SMILES notation for 10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The canonical SMILES for 10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is Fc1ccc(-c2cccc3c2C2CCNCCC2N3)cc1Cl.
What is the InChIKey of 10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The InChIKey is YUCDFIOAZZTYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2/c19-14-10-11(4-5-15(14)20)12-2-1-3-17-18(12)13-6-8-21-9-7-16(13)22-17/h1-5,10,13,16,21-22H,6-9H2.
What are the key properties of 10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole has a molecular weight of 316.81 g/mol, XLogP of 4.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-chloro-4-fluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is sourced from PubChem (CID 21132037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).