4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide

C23H31N3O — CID 11199378

IUPAC4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide
SMILESCC(C)(C)CCNCc1ccc2c(c1)CCN2Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C23H31N3O/c1-23(2,3)11-12-25-15-18-6-9-21-20(14-18)10-13-26(21)16-17-4-7-19(8-5-17)22(24)27/h4-9,14,25H,10-13,15-16H2,1-3H3,(H2,24,27)
InChIKeyVXWGHIIDNXHWAZ-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.87
Rot. Bonds7

About 4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide

4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide (PubChem CID 11199378) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide
PubChem CID11199378
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide
SMILESCC(C)(C)CCNCc1ccc2c(c1)CCN2Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C23H31N3O/c1-23(2,3)11-12-25-15-18-6-9-21-20(14-18)10-13-26(21)16-17-4-7-19(8-5-17)22(24)27/h4-9,14,25H,10-13,15-16H2,1-3H3,(H2,24,27)
InChIKeyVXWGHIIDNXHWAZ-UHFFFAOYSA-N
XLogP3.87
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide?
The IUPAC name of 4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide (CID 11199378) is 4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide is CC(C)(C)CCNCc1ccc2c(c1)CCN2Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide?
The InChIKey is VXWGHIIDNXHWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-23(2,3)11-12-25-15-18-6-9-21-20(14-18)10-13-26(21)16-17-4-7-19(8-5-17)22(24)27/h4-9,14,25H,10-13,15-16H2,1-3H3,(H2,24,27).
What are the key properties of 4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide?
4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide has a molecular weight of 365.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide is sourced from PubChem (CID 11199378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).