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

C23H22ClN5O — CID 36938920

IUPACN-[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
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H22ClN5O/c24-19-10-9-16(13-18(19)23-28-27-21-8-2-1-5-11-29(21)23)26-22(30)12-15-14-25-20-7-4-3-6-17(15)20/h3-4,6-7,9-10,13-14,25H,1-2,5,8,11-12H2,(H,26,30)
InChIKeyLVDNPTOJLXCPOG-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.99
Rot. Bonds4

About 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

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 (PubChem CID 36938920) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID36938920
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC NameN-[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
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H22ClN5O/c24-19-10-9-16(13-18(19)23-28-27-21-8-2-1-5-11-29(21)23)26-22(30)12-15-14-25-20-7-4-3-6-17(15)20/h3-4,6-7,9-10,13-14,25H,1-2,5,8,11-12H2,(H,26,30)
InChIKeyLVDNPTOJLXCPOG-UHFFFAOYSA-N
XLogP4.99
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(2-chloro-4-fluorophenyl)-[3-(1H-indol-7-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599205
N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 4101282
4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 4249305
2-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 4300292
5-[[6-chloro-4-[2-(1H-indol-3-yl)ethylamino]quinazolin-2-yl]amino]-1,3-dihydroindol-2-one
CID 137660199
3-[(4-Chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696313
3-[(1-Tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72698133
N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 171356127
3-{4-[(2-Chlorophenyl)methyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-A]quinazolin-1-YL}-N-[2-(1H-indol-3-YL)ethyl]propanamide
CID 18559346
N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
CID 70734069
2-(1H-Indol-3-YL)-1-[2-(4-methyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]ethan-1-one
CID 87052091
1-{4-[3-(4-Chlorophenyl)-1H-pyrazol-5-YL]-1,4-diazepan-1-YL}-2-(1H-indol-3-YL)ethan-1-one
CID 91887608

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1c[nH]c2ccccc12)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 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?
The InChIKey is LVDNPTOJLXCPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c24-19-10-9-16(13-18(19)23-28-27-21-8-2-1-5-11-29(21)23)26-22(30)12-15-14-25-20-7-4-3-6-17(15)20/h3-4,6-7,9-10,13-14,25H,1-2,5,8,11-12H2,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 419.92 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 36938920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).