2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone

C17H21N5O2 — CID 128985139

IUPAC2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)CN2CCc3ccccc32)C1
InChIInChI=1S/C17H21N5O2/c1-24-13-8-15(17-18-11-19-20-17)22(9-13)16(23)10-21-7-6-12-4-2-3-5-14(12)21/h2-5,11,13,15H,6-10H2,1H3,(H,18,19,20)/t13-,15+/m1/s1
InChIKeyKGDCWFCSCJLRAC-HIFRSBDPSA-N
MW327.39 g/mol
LogP1.16
Rot. Bonds4

About 2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone

2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 128985139) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID128985139
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)CN2CCc3ccccc32)C1
InChIInChI=1S/C17H21N5O2/c1-24-13-8-15(17-18-11-19-20-17)22(9-13)16(23)10-21-7-6-12-4-2-3-5-14(12)21/h2-5,11,13,15H,6-10H2,1H3,(H,18,19,20)/t13-,15+/m1/s1
InChIKeyKGDCWFCSCJLRAC-HIFRSBDPSA-N
XLogP1.16
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-benzofuran-2-yl-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985395
2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
CID 128983117
(2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 128889287
5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128975087
5-[(2S,4R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128975121
1-cyclopropyl-2-(2,3-dihydroindol-1-yl)ethanone
CID 63912554
3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
CID 128982702
2-(2,3-dihydroindol-1-yl)acetate
CID 6935608
1-[2-(2,3-dihydroindol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119353686
2-(2,3-dihydroindol-1-yl)-1-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 97115501
3-(2,3-dihydroindol-1-yl)-1-[2-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 110106186
1-(3,4-dihydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
CID 107507115

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone (CID 128985139) is 2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)CN2CCc3ccccc32)C1.
What is the InChIKey of 2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is KGDCWFCSCJLRAC-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-24-13-8-15(17-18-11-19-20-17)22(9-13)16(23)10-21-7-6-12-4-2-3-5-14(12)21/h2-5,11,13,15H,6-10H2,1H3,(H,18,19,20)/t13-,15+/m1/s1.
What are the key properties of 2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 327.39 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128985139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).