(1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C22H31N3O2 — CID 70735316

IUPAC(1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc2c1cc(C(=O)N1C[C@@H](CN3CCCCC3)[C@@H](CO)C1)n2C
InChIInChI=1S/C22H31N3O2/c1-16-7-6-8-20-19(16)11-21(23(20)2)22(27)25-13-17(18(14-25)15-26)12-24-9-4-3-5-10-24/h6-8,11,17-18,26H,3-5,9-10,12-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyQEMHDICROUXZGS-QZTJIDSGSA-N
MW369.51 g/mol
LogP2.65
Rot. Bonds4

About (1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

(1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 70735316) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID70735316
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc2c1cc(C(=O)N1C[C@@H](CN3CCCCC3)[C@@H](CO)C1)n2C
InChIInChI=1S/C22H31N3O2/c1-16-7-6-8-20-19(16)11-21(23(20)2)22(27)25-13-17(18(14-25)15-26)12-24-9-4-3-5-10-24/h6-8,11,17-18,26H,3-5,9-10,12-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyQEMHDICROUXZGS-QZTJIDSGSA-N
XLogP2.65
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
(1,5-dimethylpyrrol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72854374
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone
CID 72930631
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 70705185
[6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,4-dimethylindol-2-yl)methanone
CID 78082692
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 133116434
[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133130673
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 70705274
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 70720608

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 70735316) is (1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Cc1cccc2c1cc(C(=O)N1C[C@@H](CN3CCCCC3)[C@@H](CO)C1)n2C.
What is the InChIKey of (1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QEMHDICROUXZGS-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-16-7-6-8-20-19(16)11-21(23(20)2)22(27)25-13-17(18(14-25)15-26)12-24-9-4-3-5-10-24/h6-8,11,17-18,26H,3-5,9-10,12-15H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
(1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 369.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70735316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).