(2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

C21H31N3O — CID 100838637

IUPAC(2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc21)N1CC[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C21H31N3O/c1-17(21(25)24-14-10-19-7-3-4-8-20(19)24)23-13-9-18(16-23)15-22-11-5-2-6-12-22/h3-4,7-8,17-18H,2,5-6,9-16H2,1H3/t17-,18+/m1/s1
InChIKeyKNMMARPCAOGEHR-MSOLQXFVSA-N
MW341.50 g/mol
LogP2.77
Rot. Bonds4

About (2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

(2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 100838637) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID100838637
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc21)N1CC[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C21H31N3O/c1-17(21(25)24-14-10-19-7-3-4-8-20(19)24)23-13-9-18(16-23)15-22-11-5-2-6-12-22/h3-4,7-8,17-18H,2,5-6,9-16H2,1H3/t17-,18+/m1/s1
InChIKeyKNMMARPCAOGEHR-MSOLQXFVSA-N
XLogP2.77
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95320910
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906465
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9207032
ethyl 1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 78786194
(2S)-1-(2,3-dihydroindol-1-yl)-2-(4-ethylpiperazin-1-yl)propan-1-one
CID 1439229
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 78786405
2-cyclohexylsulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 23887511
[1-(cyclobutylmethyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 172901228
N-[1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]benzamide
CID 18131575
2-(2,3-dihydroindol-1-yl)-2-oxo-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]acetamide
CID 95161347

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 100838637) is (2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is C[C@H](C(=O)N1CCc2ccccc21)N1CC[C@@H](CN2CCCCC2)C1.
What is the InChIKey of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is KNMMARPCAOGEHR-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H31N3O/c1-17(21(25)24-14-10-19-7-3-4-8-20(19)24)23-13-9-18(16-23)15-22-11-5-2-6-12-22/h3-4,7-8,17-18H,2,5-6,9-16H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 341.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 100838637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).