N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride

C22H28ClN3O3 — CID 119767253

IUPACN-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)Nc1ccc2c(c1)N(C(=O)Cc1cccc(OC)c1)CC2.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-23-11-4-7-21(26)24-18-9-8-17-10-12-25(20(17)15-18)22(27)14-16-5-3-6-19(13-16)28-2;/h3,5-6,8-9,13,15,23H,4,7,10-12,14H2,1-2H3,(H,24,26);1H
InChIKeySHYLPZKUYVGBBT-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.19
Rot. Bonds8

About N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride

N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 119767253) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride
PubChem CID119767253
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)Nc1ccc2c(c1)N(C(=O)Cc1cccc(OC)c1)CC2.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-23-11-4-7-21(26)24-18-9-8-17-10-12-25(20(17)15-18)22(27)14-16-5-3-6-19(13-16)28-2;/h3,5-6,8-9,13,15,23H,4,7,10-12,14H2,1-2H3,(H,24,26);1H
InChIKeySHYLPZKUYVGBBT-UHFFFAOYSA-N
XLogP3.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-nitrobenzamide
CID 146123118
N-(1-acetyl-2,3-dihydroindol-6-yl)-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110627267
2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone
CID 133343699
3-(4-methoxyphenyl)-N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 27604553
N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]-4-(methylamino)butanamide
CID 119761261
3-(2,3-dihydroindol-1-yl)-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948672
N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 110623518
1-(7-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110662993
N-[2-(3-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 113266225
1-(5-methoxy-2,3-dihydroindol-1-yl)-3-(methylamino)propan-1-one
CID 83624058
1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione
CID 19612116
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride (CID 119767253) is N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride is CNCCCC(=O)Nc1ccc2c(c1)N(C(=O)Cc1cccc(OC)c1)CC2.Cl.
What is the InChIKey of N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is SHYLPZKUYVGBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-23-11-4-7-21(26)24-18-9-8-17-10-12-25(20(17)15-18)22(27)14-16-5-3-6-19(13-16)28-2;/h3,5-6,8-9,13,15,23H,4,7,10-12,14H2,1-2H3,(H,24,26);1H.
What are the key properties of N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride?
N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119767253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).