3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide

C31H30ClFN4O4 — CID 130299775

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)Nc3ccccc3)cc12
InChIInChI=1S/C31H30ClFN4O4/c1-19(2)37(17-28(39)34-15-22-8-7-11-26(32)30(22)33)29(40)18-36-16-25(20(3)38)24-14-21(12-13-27(24)36)31(41)35-23-9-5-4-6-10-23/h4-14,16,19H,15,17-18H2,1-3H3,(H,34,39)(H,35,41)
InChIKeyYYKBMZHEXSZPGZ-UHFFFAOYSA-N
MW577.06 g/mol
LogP5.44
Rot. Bonds10

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide (PubChem CID 130299775) has the molecular formula C31H30ClFN4O4 and a molecular weight of 577.06 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide
PubChem CID130299775
Molecular FormulaC31H30ClFN4O4
Molecular Weight577.06 g/mol
Exact Mass576.19
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)Nc3ccccc3)cc12
InChIInChI=1S/C31H30ClFN4O4/c1-19(2)37(17-28(39)34-15-22-8-7-11-26(32)30(22)33)29(40)18-36-16-25(20(3)38)24-14-21(12-13-27(24)36)31(41)35-23-9-5-4-6-10-23/h4-14,16,19H,15,17-18H2,1-3H3,(H,34,39)(H,35,41)
InChIKeyYYKBMZHEXSZPGZ-UHFFFAOYSA-N
XLogP5.44
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.06
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide (CID 130299775) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)Nc3ccccc3)cc12.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide?
The InChIKey is YYKBMZHEXSZPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O4/c1-19(2)37(17-28(39)34-15-22-8-7-11-26(32)30(22)33)29(40)18-36-16-25(20(3)38)24-14-21(12-13-27(24)36)31(41)35-23-9-5-4-6-10-23/h4-14,16,19H,15,17-18H2,1-3H3,(H,34,39)(H,35,41).
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide has a molecular weight of 577.06 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-phenylindole-5-carboxamide is sourced from PubChem (CID 130299775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).