2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide

C24H26BrClFN3O2 — CID 130324726

IUPAC2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide
SMILESCC(=O)c1cn(CCN(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12
InChIInChI=1S/C24H26BrClFN3O2/c1-15(2)29(14-23(32)28-12-17-5-4-6-21(26)24(17)27)9-10-30-13-20(16(3)31)19-11-18(25)7-8-22(19)30/h4-8,11,13,15H,9-10,12,14H2,1-3H3,(H,28,32)
InChIKeyAUVBWWDWKQVXNM-UHFFFAOYSA-N
MW522.85 g/mol
LogP5.43
Rot. Bonds9

About 2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide

2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide (PubChem CID 130324726) has the molecular formula C24H26BrClFN3O2 and a molecular weight of 522.85 g/mol. Its IUPAC name is 2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide
PubChem CID130324726
Molecular FormulaC24H26BrClFN3O2
Molecular Weight522.85 g/mol
Exact Mass521.09
IUPAC Name2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide
SMILESCC(=O)c1cn(CCN(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12
InChIInChI=1S/C24H26BrClFN3O2/c1-15(2)29(14-23(32)28-12-17-5-4-6-21(26)24(17)27)9-10-30-13-20(16(3)31)19-11-18(25)7-8-22(19)30/h4-8,11,13,15H,9-10,12,14H2,1-3H3,(H,28,32)
InChIKeyAUVBWWDWKQVXNM-UHFFFAOYSA-N
XLogP5.43
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.85
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide (CID 130324726) is 2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide is CC(=O)c1cn(CCN(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.
What is the InChIKey of 2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide?
The InChIKey is AUVBWWDWKQVXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClFN3O2/c1-15(2)29(14-23(32)28-12-17-5-4-6-21(26)24(17)27)9-10-30-13-20(16(3)31)19-11-18(25)7-8-22(19)30/h4-8,11,13,15H,9-10,12,14H2,1-3H3,(H,28,32).
What are the key properties of 2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide?
2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide has a molecular weight of 522.85 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 130324726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).