N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide

C29H31N3O4 — CID 175168666

IUPACN-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)cc1C
InChIInChI=1S/C29H31N3O4/c1-19-16-22(6-7-23(19)18-30-11-12-31-20(2)33)29(34)32-13-10-25-24(4-3-5-26(25)32)21-8-9-27-28(17-21)36-15-14-35-27/h3-9,16-17,30H,10-15,18H2,1-2H3,(H,31,33)
InChIKeyLIDZAGDOBWFYPI-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.86
Rot. Bonds7

About N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide

N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide (PubChem CID 175168666) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide
PubChem CID175168666
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)cc1C
InChIInChI=1S/C29H31N3O4/c1-19-16-22(6-7-23(19)18-30-11-12-31-20(2)33)29(34)32-13-10-25-24(4-3-5-26(25)32)21-8-9-27-28(17-21)36-15-14-35-27/h3-9,16-17,30H,10-15,18H2,1-2H3,(H,31,33)
InChIKeyLIDZAGDOBWFYPI-UHFFFAOYSA-N
XLogP3.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide (CID 175168666) is N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)cc1C.
What is the InChIKey of N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide?
The InChIKey is LIDZAGDOBWFYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-19-16-22(6-7-23(19)18-30-11-12-31-20(2)33)29(34)32-13-10-25-24(4-3-5-26(25)32)21-8-9-27-28(17-21)36-15-14-35-27/h3-9,16-17,30H,10-15,18H2,1-2H3,(H,31,33).
What are the key properties of N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide?
N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide has a molecular weight of 485.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 175168666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).