N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide

C27H31N3O2 — CID 7497577

IUPACN-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1
InChIInChI=1S/C27H31N3O2/c1-20-7-6-9-24(17-20)32-19-27(31)28-18-26(22-11-13-23(14-12-22)29(2)3)30-16-15-21-8-4-5-10-25(21)30/h4-14,17,26H,15-16,18-19H2,1-3H3,(H,28,31)/t26-/m0/s1
InChIKeyPEERWFJAYNIYAI-SANMLTNESA-N
MW429.56 g/mol
LogP4.36
Rot. Bonds8

About N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide

N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide (PubChem CID 7497577) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide
PubChem CID7497577
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC NameN-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1
InChIInChI=1S/C27H31N3O2/c1-20-7-6-9-24(17-20)32-19-27(31)28-18-26(22-11-13-23(14-12-22)29(2)3)30-16-15-21-8-4-5-10-25(21)30/h4-14,17,26H,15-16,18-19H2,1-3H3,(H,28,31)/t26-/m0/s1
InChIKeyPEERWFJAYNIYAI-SANMLTNESA-N
XLogP4.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate
CID 7497567
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylpropanamide
CID 7497558
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide
CID 43956255
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide
CID 27505878
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-phenyloxamide
CID 18583742
1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
CID 7497585
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-propan-2-yloxamide
CID 7645478
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(1-phenylethyl)oxamide
CID 43996860
4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 20962669
1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea
CID 43956439
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide
CID 7497560
2-(3-methylphenoxy)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 52985221

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide (CID 7497577) is N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1.
What is the InChIKey of N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is PEERWFJAYNIYAI-SANMLTNESA-N. The full InChI is InChI=1S/C27H31N3O2/c1-20-7-6-9-24(17-20)32-19-27(31)28-18-26(22-11-13-23(14-12-22)29(2)3)30-16-15-21-8-4-5-10-25(21)30/h4-14,17,26H,15-16,18-19H2,1-3H3,(H,28,31)/t26-/m0/s1.
What are the key properties of N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide?
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 429.56 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 7497577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).