7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

C19H19Cl2F3N6O — CID 171775148

IUPAC7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4CCNCC(F)(F)F)n1
InChIInChI=1S/C19H19Cl2F3N6O/c1-30-27-7-13(29-30)10-4-12(20)16(21)18-15(10)11-5-14(31)26-6-9(17(11)28-18)2-3-25-8-19(22,23)24/h4,7,9,25,28H,2-3,5-6,8H2,1H3,(H,26,31)
InChIKeyZISGXBGUHJQWAP-UHFFFAOYSA-N
MW475.30 g/mol
LogP3.57
Rot. Bonds5

About 7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171775148) has the molecular formula C19H19Cl2F3N6O and a molecular weight of 475.30 g/mol. Its IUPAC name is 7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171775148
Molecular FormulaC19H19Cl2F3N6O
Molecular Weight475.30 g/mol
Exact Mass474.09
IUPAC Name7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4CCNCC(F)(F)F)n1
InChIInChI=1S/C19H19Cl2F3N6O/c1-30-27-7-13(29-30)10-4-12(20)16(21)18-15(10)11-5-14(31)26-6-9(17(11)28-18)2-3-25-8-19(22,23)24/h4,7,9,25,28H,2-3,5-6,8H2,1H3,(H,26,31)
InChIKeyZISGXBGUHJQWAP-UHFFFAOYSA-N
XLogP3.57
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one with MolForge

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Related Compounds

(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 166634267
2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid
CID 171774927
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
(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
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
8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774941
(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
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-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane
CID 171821203
2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane
CID 171821218

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171775148) is 7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is Cn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4CCNCC(F)(F)F)n1.
What is the InChIKey of 7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is ZISGXBGUHJQWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N6O/c1-30-27-7-13(29-30)10-4-12(20)16(21)18-15(10)11-5-14(31)26-6-9(17(11)28-18)2-3-25-8-19(22,23)24/h4,7,9,25,28H,2-3,5-6,8H2,1H3,(H,26,31).
What are the key properties of 7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 475.30 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171775148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).