(2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one

C22H23NO3 — CID 101118128

IUPAC(2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one
SMILESCC[C@@](O)(C#Cc1ccccc1)C(=O)N1c2ccccc2C[C@H]1COC
InChIInChI=1S/C22H23NO3/c1-3-22(25,14-13-17-9-5-4-6-10-17)21(24)23-19(16-26-2)15-18-11-7-8-12-20(18)23/h4-12,19,25H,3,15-16H2,1-2H3/t19-,22+/m0/s1
InChIKeyQVHKYESJFFVXAY-SIKLNZKXSA-N
MW349.43 g/mol
LogP2.78
Rot. Bonds4

About (2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one

(2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one (PubChem CID 101118128) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one.

Molecular Properties

Compound Name(2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one
PubChem CID101118128
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one
SMILESCC[C@@](O)(C#Cc1ccccc1)C(=O)N1c2ccccc2C[C@H]1COC
InChIInChI=1S/C22H23NO3/c1-3-22(25,14-13-17-9-5-4-6-10-17)21(24)23-19(16-26-2)15-18-11-7-8-12-20(18)23/h4-12,19,25H,3,15-16H2,1-2H3/t19-,22+/m0/s1
InChIKeyQVHKYESJFFVXAY-SIKLNZKXSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one
CID 134981822
(2S)-2-(methoxymethyl)-1-methyl-2,3-dihydroindole
CID 58765416
(2S)-1-ethyl-2-(methoxymethyl)-2,3-dihydroindole
CID 58740920
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
2-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methoxy]acetic acid
CID 170196802
1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 70126556
(3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate
CID 164887641
(2S)-1-(2-amino-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 79805266
3-ethyl-4-methyl-1-phenylpent-1-yn-3-ol
CID 13399450
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate
CID 2626241
1-[(2S,3R)-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325722

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one?
The IUPAC name of (2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one (CID 101118128) is (2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one.
What is the SMILES notation for (2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one?
The canonical SMILES for (2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one is CC[C@@](O)(C#Cc1ccccc1)C(=O)N1c2ccccc2C[C@H]1COC.
What is the InChIKey of (2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one?
The InChIKey is QVHKYESJFFVXAY-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H23NO3/c1-3-22(25,14-13-17-9-5-4-6-10-17)21(24)23-19(16-26-2)15-18-11-7-8-12-20(18)23/h4-12,19,25H,3,15-16H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of (2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one?
(2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one has a molecular weight of 349.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-2-hydroxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-4-phenylbut-3-yn-1-one is sourced from PubChem (CID 101118128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).