2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

C28H31N5O — CID 16583429

IUPAC2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C28H31N5O/c34-27(20-33-24-14-7-6-12-22(24)18-25(33)21-10-3-1-4-11-21)31-16-9-13-23(19-31)28-30-29-26-15-5-2-8-17-32(26)28/h1,3-4,6-7,10-12,14,18,23H,2,5,8-9,13,15-17,19-20H2
InChIKeyZJIJAYFNPUYJRM-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.03
Rot. Bonds4

About 2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (PubChem CID 16583429) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
PubChem CID16583429
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C28H31N5O/c34-27(20-33-24-14-7-6-12-22(24)18-25(33)21-10-3-1-4-11-21)31-16-9-13-23(19-31)28-30-29-26-15-5-2-8-17-32(26)28/h1,3-4,6-7,10-12,14,18,23H,2,5,8-9,13,15-17,19-20H2
InChIKeyZJIJAYFNPUYJRM-UHFFFAOYSA-N
XLogP5.03
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 55858792
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55488062
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527
(3R)-1-[3-(2-phenylindol-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 29133842
1H-indol-2-yl-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 51933582
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 42936124
2-tert-butylsulfanyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003001
2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 55488443

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (CID 16583429) is 2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is ZJIJAYFNPUYJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c34-27(20-33-24-14-7-6-12-22(24)18-25(33)21-10-3-1-4-11-21)31-16-9-13-23(19-31)28-30-29-26-15-5-2-8-17-32(26)28/h1,3-4,6-7,10-12,14,18,23H,2,5,8-9,13,15-17,19-20H2.
What are the key properties of 2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 453.59 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 16583429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).