3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride

C28H34ClN5O3 — CID 90232339

IUPAC3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(c3ccccc3)c3ccc(C#N)cc32)[C@@H](C(=O)N2CCOCC2)CN1.Cl
InChIInChI=1S/C28H33N5O3.ClH/c1-20-17-32(25(16-30-20)27(35)31-10-12-36-13-11-31)18-26(34)33-19-28(2,22-6-4-3-5-7-22)23-9-8-21(15-29)14-24(23)33;/h3-9,14,20,25,30H,10-13,16-19H2,1-2H3;1H/t20-,25-,28?;/m1./s1
InChIKeyASXBCUYMCNASHG-NGASNJAWSA-N
MW524.07 g/mol
LogP2.15
Rot. Bonds4

About 3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride

3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride (PubChem CID 90232339) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is 3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride
PubChem CID90232339
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC Name3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(c3ccccc3)c3ccc(C#N)cc32)[C@@H](C(=O)N2CCOCC2)CN1.Cl
InChIInChI=1S/C28H33N5O3.ClH/c1-20-17-32(25(16-30-20)27(35)31-10-12-36-13-11-31)18-26(34)33-19-28(2,22-6-4-3-5-7-22)23-9-8-21(15-29)14-24(23)33;/h3-9,14,20,25,30H,10-13,16-19H2,1-2H3;1H/t20-,25-,28?;/m1./s1
InChIKeyASXBCUYMCNASHG-NGASNJAWSA-N
XLogP2.15
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile
CID 90232340
1-(6-chloro-3,3-diethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 90232239
1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile
CID 70981313
1-[6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155417834
(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride
CID 90232136
3,3-dimethyl-1-[(2S)-2-[(3R)-3-methylpiperazin-1-yl]propanoyl]-2H-indole-6-carbonitrile;hydrochloride
CID 90231913
1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 155417826
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
CID 90232134
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 90145903
1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
CID 90232227
3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94797847
4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
CID 128980853

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride?
The IUPAC name of 3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride (CID 90232339) is 3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride.
What is the SMILES notation for 3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride?
The canonical SMILES for 3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride is C[C@@H]1CN(CC(=O)N2CC(C)(c3ccccc3)c3ccc(C#N)cc32)[C@@H](C(=O)N2CCOCC2)CN1.Cl.
What is the InChIKey of 3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride?
The InChIKey is ASXBCUYMCNASHG-NGASNJAWSA-N. The full InChI is InChI=1S/C28H33N5O3.ClH/c1-20-17-32(25(16-30-20)27(35)31-10-12-36-13-11-31)18-26(34)33-19-28(2,22-6-4-3-5-7-22)23-9-8-21(15-29)14-24(23)33;/h3-9,14,20,25,30H,10-13,16-19H2,1-2H3;1H/t20-,25-,28?;/m1./s1.
What are the key properties of 3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride?
3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride has a molecular weight of 524.07 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile;hydrochloride is sourced from PubChem (CID 90232339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).