2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile

C20H21N5O — CID 95736264

IUPAC2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile
SMILESCc1nccn1[C@@H]1CCCN(C(=O)c2cn(CC#N)c3ccccc23)C1
InChIInChI=1S/C20H21N5O/c1-15-22-9-12-25(15)16-5-4-10-24(13-16)20(26)18-14-23(11-8-21)19-7-3-2-6-17(18)19/h2-3,6-7,9,12,14,16H,4-5,10-11,13H2,1H3/t16-/m1/s1
InChIKeyPZFHBZWOZWBHSQ-MRXNPFEDSA-N
MW347.42 g/mol
LogP3.15
Rot. Bonds3

About 2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile

2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile (PubChem CID 95736264) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile
PubChem CID95736264
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile
SMILESCc1nccn1[C@@H]1CCCN(C(=O)c2cn(CC#N)c3ccccc23)C1
InChIInChI=1S/C20H21N5O/c1-15-22-9-12-25(15)16-5-4-10-24(13-16)20(26)18-14-23(11-8-21)19-7-3-2-6-17(18)19/h2-3,6-7,9,12,14,16H,4-5,10-11,13H2,1H3/t16-/m1/s1
InChIKeyPZFHBZWOZWBHSQ-MRXNPFEDSA-N
XLogP3.15
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(3-methylindol-1-yl)ethanone
CID 95340151
2-indol-1-yl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95349017
(2,5-dimethylthiophen-3-yl)-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95326513
3-indol-1-yl-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 95323599
1,6-dimethyl-3-[(3S)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]pyridin-2-one
CID 95606434
imidazo[1,2-a]pyridin-2-yl-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95342530
1-benzofuran-2-yl-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95335476
[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 95335579
2-[3-[(3S)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 95327827
[4-(cyclopropylmethoxy)phenyl]-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95343180
3-(1H-indol-3-yl)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 95327617
1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95310251

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile (CID 95736264) is 2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile is Cc1nccn1[C@@H]1CCCN(C(=O)c2cn(CC#N)c3ccccc23)C1.
What is the InChIKey of 2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile?
The InChIKey is PZFHBZWOZWBHSQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N5O/c1-15-22-9-12-25(15)16-5-4-10-24(13-16)20(26)18-14-23(11-8-21)19-7-3-2-6-17(18)19/h2-3,6-7,9,12,14,16H,4-5,10-11,13H2,1H3/t16-/m1/s1.
What are the key properties of 2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile?
2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile has a molecular weight of 347.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 95736264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).