2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide

C26H26BrN3O — CID 10140413

IUPAC2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide
SMILESCC(C)N(Cc1ccncc1)C(=O)Cc1cn(Cc2ccccc2Br)c2ccccc12
InChIInChI=1S/C26H26BrN3O/c1-19(2)30(16-20-11-13-28-14-12-20)26(31)15-22-18-29(25-10-6-4-8-23(22)25)17-21-7-3-5-9-24(21)27/h3-14,18-19H,15-17H2,1-2H3
InChIKeyGSQFYOOLDOGGGW-UHFFFAOYSA-N
MW476.42 g/mol
LogP5.83
Rot. Bonds7

About 2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide

2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 10140413) has the molecular formula C26H26BrN3O and a molecular weight of 476.42 g/mol. Its IUPAC name is 2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide
PubChem CID10140413
Molecular FormulaC26H26BrN3O
Molecular Weight476.42 g/mol
Exact Mass475.13
IUPAC Name2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide
SMILESCC(C)N(Cc1ccncc1)C(=O)Cc1cn(Cc2ccccc2Br)c2ccccc12
InChIInChI=1S/C26H26BrN3O/c1-19(2)30(16-20-11-13-28-14-12-20)26(31)15-22-18-29(25-10-6-4-8-23(22)25)17-21-7-3-5-9-24(21)27/h3-14,18-19H,15-17H2,1-2H3
InChIKeyGSQFYOOLDOGGGW-UHFFFAOYSA-N
XLogP5.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide (CID 10140413) is 2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide is CC(C)N(Cc1ccncc1)C(=O)Cc1cn(Cc2ccccc2Br)c2ccccc12.
What is the InChIKey of 2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is GSQFYOOLDOGGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O/c1-19(2)30(16-20-11-13-28-14-12-20)26(31)15-22-18-29(25-10-6-4-8-23(22)25)17-21-7-3-5-9-24(21)27/h3-14,18-19H,15-17H2,1-2H3.
What are the key properties of 2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide?
2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 476.42 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 10140413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).