2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide

C23H33N5O3 — CID 78871361

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide
SMILESCC(=O)N1CCCN(CC(=O)Nc2c(C#N)c3c(n2CC2CCCO2)CCCC3)CC1
InChIInChI=1S/C23H33N5O3/c1-17(29)27-10-5-9-26(11-12-27)16-22(30)25-23-20(14-24)19-7-2-3-8-21(19)28(23)15-18-6-4-13-31-18/h18H,2-13,15-16H2,1H3,(H,25,30)
InChIKeyFUHXTRSZZNLPJI-UHFFFAOYSA-N
MW427.55 g/mol
LogP1.91
Rot. Bonds5

About 2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide

2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide (PubChem CID 78871361) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide
PubChem CID78871361
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide
SMILESCC(=O)N1CCCN(CC(=O)Nc2c(C#N)c3c(n2CC2CCCO2)CCCC3)CC1
InChIInChI=1S/C23H33N5O3/c1-17(29)27-10-5-9-26(11-12-27)16-22(30)25-23-20(14-24)19-7-2-3-8-21(19)28(23)15-18-6-4-13-31-18/h18H,2-13,15-16H2,1H3,(H,25,30)
InChIKeyFUHXTRSZZNLPJI-UHFFFAOYSA-N
XLogP1.91
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ylacetamide
CID 9249495
[2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 71895687
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 9250110
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 41144949
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 30634594
N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55665321
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
2-(4-acetylpiperazin-1-yl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 2697586
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 9248934
2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 9249831
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 9249494
ethyl 4-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 9431066

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide (CID 78871361) is 2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide is CC(=O)N1CCCN(CC(=O)Nc2c(C#N)c3c(n2CC2CCCO2)CCCC3)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide?
The InChIKey is FUHXTRSZZNLPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-17(29)27-10-5-9-26(11-12-27)16-22(30)25-23-20(14-24)19-7-2-3-8-21(19)28(23)15-18-6-4-13-31-18/h18H,2-13,15-16H2,1H3,(H,25,30).
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide?
2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide has a molecular weight of 427.55 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide is sourced from PubChem (CID 78871361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).