1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone

C21H27BrN4O3 — CID 52660719

IUPAC1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESCc1c(Br)c2ccccc2n1CC(=O)N1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C21H27BrN4O3/c1-16-21(22)17-4-2-3-5-18(17)26(16)15-20(28)25-8-6-24(7-9-25)19(27)14-23-10-12-29-13-11-23/h2-5H,6-15H2,1H3
InChIKeyUTTRNOHOKRWMPB-UHFFFAOYSA-N
MW463.38 g/mol
LogP1.72
Rot. Bonds4

About 1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone

1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 52660719) has the molecular formula C21H27BrN4O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
PubChem CID52660719
Molecular FormulaC21H27BrN4O3
Molecular Weight463.38 g/mol
Exact Mass462.13
IUPAC Name1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESCc1c(Br)c2ccccc2n1CC(=O)N1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C21H27BrN4O3/c1-16-21(22)17-4-2-3-5-18(17)26(16)15-20(28)25-8-6-24(7-9-25)19(27)14-23-10-12-29-13-11-23/h2-5H,6-15H2,1H3
InChIKeyUTTRNOHOKRWMPB-UHFFFAOYSA-N
XLogP1.72
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone (CID 52660719) is 1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone is Cc1c(Br)c2ccccc2n1CC(=O)N1CCN(C(=O)CN2CCOCC2)CC1.
What is the InChIKey of 1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is UTTRNOHOKRWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O3/c1-16-21(22)17-4-2-3-5-18(17)26(16)15-20(28)25-8-6-24(7-9-25)19(27)14-23-10-12-29-13-11-23/h2-5H,6-15H2,1H3.
What are the key properties of 1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 463.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 52660719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).