3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide

C31H29ClFN5O4 — CID 130299572

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)NCc3ccncc3)cc12
InChIInChI=1S/C31H29ClFN5O4/c1-19(39)25-16-37(27-8-5-21(13-24(25)27)31(42)36-14-20-9-11-34-12-10-20)18-29(41)38(23-6-7-23)17-28(40)35-15-22-3-2-4-26(32)30(22)33/h2-5,8-13,16,23H,6-7,14-15,17-18H2,1H3,(H,35,40)(H,36,42)
InChIKeyVLEBYOWPRRDRQX-UHFFFAOYSA-N
MW590.06 g/mol
LogP4.27
Rot. Bonds11

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide (PubChem CID 130299572) has the molecular formula C31H29ClFN5O4 and a molecular weight of 590.06 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide
PubChem CID130299572
Molecular FormulaC31H29ClFN5O4
Molecular Weight590.06 g/mol
Exact Mass589.19
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)NCc3ccncc3)cc12
InChIInChI=1S/C31H29ClFN5O4/c1-19(39)25-16-37(27-8-5-21(13-24(25)27)31(42)36-14-20-9-11-34-12-10-20)18-29(41)38(23-6-7-23)17-28(40)35-15-22-3-2-4-26(32)30(22)33/h2-5,8-13,16,23H,6-7,14-15,17-18H2,1H3,(H,35,40)(H,36,42)
InChIKeyVLEBYOWPRRDRQX-UHFFFAOYSA-N
XLogP4.27
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.06
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide (CID 130299572) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)NCc3ccncc3)cc12.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide?
The InChIKey is VLEBYOWPRRDRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O4/c1-19(39)25-16-37(27-8-5-21(13-24(25)27)31(42)36-14-20-9-11-34-12-10-20)18-29(41)38(23-6-7-23)17-28(40)35-15-22-3-2-4-26(32)30(22)33/h2-5,8-13,16,23H,6-7,14-15,17-18H2,1H3,(H,35,40)(H,36,42).
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide has a molecular weight of 590.06 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide is sourced from PubChem (CID 130299572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).