N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide

C22H24BrN3O2 — CID 25209999

IUPACN-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide
SMILESCOc1ccc2[nH]c(CN3CCc4cc(Br)ccc43)c(CCNC(C)=O)c2c1
InChIInChI=1S/C22H24BrN3O2/c1-14(27)24-9-7-18-19-12-17(28-2)4-5-20(19)25-21(18)13-26-10-8-15-11-16(23)3-6-22(15)26/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,24,27)
InChIKeyBAJRMGIGHLXDAM-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.18
Rot. Bonds6

About N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide

N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide (PubChem CID 25209999) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide
PubChem CID25209999
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC NameN-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide
SMILESCOc1ccc2[nH]c(CN3CCc4cc(Br)ccc43)c(CCNC(C)=O)c2c1
InChIInChI=1S/C22H24BrN3O2/c1-14(27)24-9-7-18-19-12-17(28-2)4-5-20(19)25-21(18)13-26-10-8-15-11-16(23)3-6-22(15)26/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,24,27)
InChIKeyBAJRMGIGHLXDAM-UHFFFAOYSA-N
XLogP4.18
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide (CID 25209999) is N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide is COc1ccc2[nH]c(CN3CCc4cc(Br)ccc43)c(CCNC(C)=O)c2c1.
What is the InChIKey of N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide?
The InChIKey is BAJRMGIGHLXDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-14(27)24-9-7-18-19-12-17(28-2)4-5-20(19)25-21(18)13-26-10-8-15-11-16(23)3-6-22(15)26/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide?
N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide has a molecular weight of 442.36 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 25209999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).