2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide

C23H27BrN2O — CID 10094023

IUPAC2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)Cc1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C23H27BrN2O/c1-3-13-25(14-4-2)23(27)15-19-17-26(22-8-6-5-7-21(19)22)16-18-9-11-20(24)12-10-18/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyNMCZGTZUYQITBV-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.64
Rot. Bonds8

About 2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide

2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide (PubChem CID 10094023) has the molecular formula C23H27BrN2O and a molecular weight of 427.39 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide
PubChem CID10094023
Molecular FormulaC23H27BrN2O
Molecular Weight427.39 g/mol
Exact Mass426.13
IUPAC Name2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)Cc1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C23H27BrN2O/c1-3-13-25(14-4-2)23(27)15-19-17-26(22-8-6-5-7-21(19)22)16-18-9-11-20(24)12-10-18/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyNMCZGTZUYQITBV-UHFFFAOYSA-N
XLogP5.64
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide (CID 10094023) is 2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide is CCCN(CCC)C(=O)Cc1cn(Cc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide?
The InChIKey is NMCZGTZUYQITBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O/c1-3-13-25(14-4-2)23(27)15-19-17-26(22-8-6-5-7-21(19)22)16-18-9-11-20(24)12-10-18/h5-12,17H,3-4,13-16H2,1-2H3.
What are the key properties of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide?
2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide has a molecular weight of 427.39 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]-N,N-dipropylacetamide is sourced from PubChem (CID 10094023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).