2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide

C28H29N3O3 — CID 41170413

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
SMILESCN(C)c1ccc([C@H](CNC(=O)Cc2ccc3c(c2)OCCO3)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H29N3O3/c1-31(2)21-10-8-20(9-11-21)23(24-18-29-25-6-4-3-5-22(24)25)17-30-28(32)16-19-7-12-26-27(15-19)34-14-13-33-26/h3-12,15,18,23,29H,13-14,16-17H2,1-2H3,(H,30,32)/t23-/m0/s1
InChIKeyDFDDYPKEIQXSJC-QHCPKHFHSA-N
MW455.56 g/mol
LogP4.50
Rot. Bonds7

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 41170413) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID41170413
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
SMILESCN(C)c1ccc([C@H](CNC(=O)Cc2ccc3c(c2)OCCO3)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H29N3O3/c1-31(2)21-10-8-20(9-11-21)23(24-18-29-25-6-4-3-5-22(24)25)17-30-28(32)16-19-7-12-26-27(15-19)34-14-13-33-26/h3-12,15,18,23,29H,13-14,16-17H2,1-2H3,(H,30,32)/t23-/m0/s1
InChIKeyDFDDYPKEIQXSJC-QHCPKHFHSA-N
XLogP4.50
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetamidophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41084156
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 7774673
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 43004909
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 26918563
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 9464980
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide
CID 41042249
(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2114078
(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 31854198
2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 43005305
(3S)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]oxolane-3-carboxamide
CID 52511357
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]pyridine-4-carboxamide
CID 43004905
N-[3-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]furan-3-carboxamide
CID 46430499

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide (CID 41170413) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide is CN(C)c1ccc([C@H](CNC(=O)Cc2ccc3c(c2)OCCO3)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is DFDDYPKEIQXSJC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-31(2)21-10-8-20(9-11-21)23(24-18-29-25-6-4-3-5-22(24)25)17-30-28(32)16-19-7-12-26-27(15-19)34-14-13-33-26/h3-12,15,18,23,29H,13-14,16-17H2,1-2H3,(H,30,32)/t23-/m0/s1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 455.56 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 41170413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).