2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile

C17H15Cl2F2N3O — CID 171774915

IUPAC2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile
SMILESCC(F)(F)C[C@H]1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(CC#N)c21
InChIInChI=1S/C17H15Cl2F2N3O/c1-17(20,21)6-9-7-23-12(25)5-10-13-8(2-3-22)4-11(18)14(19)16(13)24-15(9)10/h4,9,24H,2,5-7H2,1H3,(H,23,25)/t9-/m0/s1
InChIKeyFJTVVNHTNKZOOQ-VIFPVBQESA-N
MW386.23 g/mol
LogP4.34
Rot. Bonds3

About 2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile

2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile (PubChem CID 171774915) has the molecular formula C17H15Cl2F2N3O and a molecular weight of 386.23 g/mol. Its IUPAC name is 2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile
PubChem CID171774915
Molecular FormulaC17H15Cl2F2N3O
Molecular Weight386.23 g/mol
Exact Mass385.06
IUPAC Name2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile
SMILESCC(F)(F)C[C@H]1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(CC#N)c21
InChIInChI=1S/C17H15Cl2F2N3O/c1-17(20,21)6-9-7-23-12(25)5-10-13-8(2-3-22)4-11(18)14(19)16(13)24-15(9)10/h4,9,24H,2,5-7H2,1H3,(H,23,25)/t9-/m0/s1
InChIKeyFJTVVNHTNKZOOQ-VIFPVBQESA-N
XLogP4.34
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile with MolForge

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Related Compounds

2-[(5R)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile
CID 171775106
7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774825
7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774862
(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774901
7,8-dichloro-5-(2,2-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774910
10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774928
(5R)-7,8-dichloro-5-(2,2-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774948
7,8-dichloro-5-(3,3-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775008
10-bromo-7,8-dichloro-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775034
(1S)-7,8-dichloro-10-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775059
2-[7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile
CID 171775100
7,8-dichloro-10-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775131

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile?
The IUPAC name of 2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile (CID 171774915) is 2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile.
What is the SMILES notation for 2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile?
The canonical SMILES for 2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile is CC(F)(F)C[C@H]1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(CC#N)c21.
What is the InChIKey of 2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile?
The InChIKey is FJTVVNHTNKZOOQ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15Cl2F2N3O/c1-17(20,21)6-9-7-23-12(25)5-10-13-8(2-3-22)4-11(18)14(19)16(13)24-15(9)10/h4,9,24H,2,5-7H2,1H3,(H,23,25)/t9-/m0/s1.
What are the key properties of 2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile?
2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile has a molecular weight of 386.23 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile is sourced from PubChem (CID 171774915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).