2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide

C25H28BrN3O4 — CID 70693351

IUPAC2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCN1CCOCC1)c(C)n2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H28BrN3O4/c1-17-21(16-24(30)27-9-10-28-11-13-33-14-12-28)22-15-20(32-2)7-8-23(22)29(17)25(31)18-3-5-19(26)6-4-18/h3-8,15H,9-14,16H2,1-2H3,(H,27,30)
InChIKeyIBDSQOPGNRXMSK-UHFFFAOYSA-N
MW514.42 g/mol
LogP3.40
Rot. Bonds7

About 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 70693351) has the molecular formula C25H28BrN3O4 and a molecular weight of 514.42 g/mol. Its IUPAC name is 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID70693351
Molecular FormulaC25H28BrN3O4
Molecular Weight514.42 g/mol
Exact Mass513.13
IUPAC Name2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCN1CCOCC1)c(C)n2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H28BrN3O4/c1-17-21(16-24(30)27-9-10-28-11-13-33-14-12-28)22-15-20(32-2)7-8-23(22)29(17)25(31)18-3-5-19(26)6-4-18/h3-8,15H,9-14,16H2,1-2H3,(H,27,30)
InChIKeyIBDSQOPGNRXMSK-UHFFFAOYSA-N
XLogP3.40
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 70693351) is 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide is COc1ccc2c(c1)c(CC(=O)NCCN1CCOCC1)c(C)n2C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is IBDSQOPGNRXMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O4/c1-17-21(16-24(30)27-9-10-28-11-13-33-14-12-28)22-15-20(32-2)7-8-23(22)29(17)25(31)18-3-5-19(26)6-4-18/h3-8,15H,9-14,16H2,1-2H3,(H,27,30).
What are the key properties of 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 514.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 70693351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).