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

C17H17Cl2N5O2 — CID 171774816

IUPAC(5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NC[C@H]4CCO)n1
InChIInChI=1S/C17H17Cl2N5O2/c1-24-21-7-12(23-24)9-4-11(18)15(19)17-14(9)10-5-13(26)20-6-8(2-3-25)16(10)22-17/h4,7-8,22,25H,2-3,5-6H2,1H3,(H,20,26)/t8-/m1/s1
InChIKeyADIPIEXBZJYRDU-MRVPVSSYSA-N
MW394.26 g/mol
LogP2.41
Rot. Bonds3

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

(5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774816) has the molecular formula C17H17Cl2N5O2 and a molecular weight of 394.26 g/mol. Its IUPAC name is (5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name(5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774816
Molecular FormulaC17H17Cl2N5O2
Molecular Weight394.26 g/mol
Exact Mass393.08
IUPAC Name(5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NC[C@H]4CCO)n1
InChIInChI=1S/C17H17Cl2N5O2/c1-24-21-7-12(23-24)9-4-11(18)15(19)17-14(9)10-5-13(26)20-6-8(2-3-25)16(10)22-17/h4,7-8,22,25H,2-3,5-6H2,1H3,(H,20,26)/t8-/m1/s1
InChIKeyADIPIEXBZJYRDU-MRVPVSSYSA-N
XLogP2.41
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
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
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
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
7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane
CID 171821295
(5R)-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 176067031
1-[6,7-Dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387872
7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774807

Frequently Asked Questions

What is the IUPAC name of (5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of (5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774816) is (5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for (5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for (5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-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)NC[C@H]4CCO)n1.
What is the InChIKey of (5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is ADIPIEXBZJYRDU-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2/c1-24-21-7-12(23-24)9-4-11(18)15(19)17-14(9)10-5-13(26)20-6-8(2-3-25)16(10)22-17/h4,7-8,22,25H,2-3,5-6H2,1H3,(H,20,26)/t8-/m1/s1.
What are the key properties of (5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
(5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 394.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).