8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

C14H12ClN5O — CID 171821205

IUPAC8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESO=C1Cc2c([nH]c3cc(Cl)cc(-c4ncn[nH]4)c23)CCN1
InChIInChI=1S/C14H12ClN5O/c15-7-3-9(14-17-6-18-20-14)13-8-5-12(21)16-2-1-10(8)19-11(13)4-7/h3-4,6,19H,1-2,5H2,(H,16,21)(H,17,18,20)
InChIKeyOHZKFQYXIXJVPJ-UHFFFAOYSA-N
MW301.74 g/mol
LogP1.82
Rot. Bonds1

About 8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171821205) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171821205
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESO=C1Cc2c([nH]c3cc(Cl)cc(-c4ncn[nH]4)c23)CCN1
InChIInChI=1S/C14H12ClN5O/c15-7-3-9(14-17-6-18-20-14)13-8-5-12(21)16-2-1-10(8)19-11(13)4-7/h3-4,6,19H,1-2,5H2,(H,16,21)(H,17,18,20)
InChIKeyOHZKFQYXIXJVPJ-UHFFFAOYSA-N
XLogP1.82
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(7S)-N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide
CID 164636567
N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide
CID 126825131
US12331033, Example 35
CID 166581338
7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774858
7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774944
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide
CID 25662474
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide
CID 36938920
2-(6-chloro-1H-indol-3-yl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 53567244
2-(6-chloro-1H-indol-3-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 53608294
2-(6-chloro-1H-indol-3-yl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 60231346
2-(2-methyl-1H-indol-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 60982936
2-(1H-indol-3-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64517617

Frequently Asked Questions

What is the IUPAC name of 8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171821205) is 8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is O=C1Cc2c([nH]c3cc(Cl)cc(-c4ncn[nH]4)c23)CCN1.
What is the InChIKey of 8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is OHZKFQYXIXJVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c15-7-3-9(14-17-6-18-20-14)13-8-5-12(21)16-2-1-10(8)19-11(13)4-7/h3-4,6,19H,1-2,5H2,(H,16,21)(H,17,18,20).
What are the key properties of 8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 301.74 g/mol, XLogP of 1.82, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171821205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).