(1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

C18H23Cl2N3O3 — CID 171774850

IUPAC(1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCOCC[C@@H]1CNC(=O)[C@@H](C)c2c1[nH]c1c(Cl)c(Cl)cc(NCCO)c21
InChIInChI=1S/C18H23Cl2N3O3/c1-9-13-14-12(21-4-5-24)7-11(19)15(20)17(14)23-16(13)10(3-6-26-2)8-22-18(9)25/h7,9-10,21,23-24H,3-6,8H2,1-2H3,(H,22,25)/t9-,10+/m0/s1
InChIKeyPWDBRXFRGCWEHS-VHSXEESVSA-N
MW400.31 g/mol
LogP3.23
Rot. Bonds6

About (1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

(1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774850) has the molecular formula C18H23Cl2N3O3 and a molecular weight of 400.31 g/mol. Its IUPAC name is (1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name(1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774850
Molecular FormulaC18H23Cl2N3O3
Molecular Weight400.31 g/mol
Exact Mass399.11
IUPAC Name(1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCOCC[C@@H]1CNC(=O)[C@@H](C)c2c1[nH]c1c(Cl)c(Cl)cc(NCCO)c21
InChIInChI=1S/C18H23Cl2N3O3/c1-9-13-14-12(21-4-5-24)7-11(19)15(20)17(14)23-16(13)10(3-6-26-2)8-22-18(9)25/h7,9-10,21,23-24H,3-6,8H2,1-2H3,(H,22,25)/t9-,10+/m0/s1
InChIKeyPWDBRXFRGCWEHS-VHSXEESVSA-N
XLogP3.23
TPSA86.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one with MolForge

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Related Compounds

(2S)-N-[7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxypropanamide
CID 171774812
N-[7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
CID 171774821
N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
CID 171774824
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
10-[2-[Tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774871
2-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide
CID 171774879
N-[7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
CID 171774884
2-[tert-butyl(dimethyl)silyl]oxy-N-[7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide
CID 171774889
2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide
CID 171774925
(2S)-N-[(1S)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxypropanamide
CID 171774949
(2S)-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxypropanamide
CID 171774966

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of (1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774850) is (1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for (1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for (1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is COCC[C@@H]1CNC(=O)[C@@H](C)c2c1[nH]c1c(Cl)c(Cl)cc(NCCO)c21.
What is the InChIKey of (1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is PWDBRXFRGCWEHS-VHSXEESVSA-N. The full InChI is InChI=1S/C18H23Cl2N3O3/c1-9-13-14-12(21-4-5-24)7-11(19)15(20)17(14)23-16(13)10(3-6-26-2)8-22-18(9)25/h7,9-10,21,23-24H,3-6,8H2,1-2H3,(H,22,25)/t9-,10+/m0/s1.
What are the key properties of (1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
(1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 400.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).