2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

C21H26N2O3 — CID 109002750

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCOc1ccc(CCNCC(=O)N2c3ccccc3CC2C)cc1OC
InChIInChI=1S/C21H26N2O3/c1-15-12-17-6-4-5-7-18(17)23(15)21(24)14-22-11-10-16-8-9-19(25-2)20(13-16)26-3/h4-9,13,15,22H,10-12,14H2,1-3H3
InChIKeyRXBKOPRXMQVPHM-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.81
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 109002750) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID109002750
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCOc1ccc(CCNCC(=O)N2c3ccccc3CC2C)cc1OC
InChIInChI=1S/C21H26N2O3/c1-15-12-17-6-4-5-7-18(17)23(15)21(24)14-22-11-10-16-8-9-19(25-2)20(13-16)26-3/h4-9,13,15,22H,10-12,14H2,1-3H3
InChIKeyRXBKOPRXMQVPHM-UHFFFAOYSA-N
XLogP2.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686724
3-(4-methoxy-3-methylphenyl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 100735493
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3226633
3-methoxy-4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzaldehyde
CID 7894130
N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108948863
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766320
2-(3,4-dimethoxyphenyl)-2-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 113197671
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(prop-2-ynylamino)ethanone
CID 78912909
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 109002692
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416270
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6213371

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 109002750) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is COc1ccc(CCNCC(=O)N2c3ccccc3CC2C)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is RXBKOPRXMQVPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15-12-17-6-4-5-7-18(17)23(15)21(24)14-22-11-10-16-8-9-19(25-2)20(13-16)26-3/h4-9,13,15,22H,10-12,14H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 354.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 109002750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).