2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

C28H27ClFN5O3 — CID 130300169

IUPAC2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C28H27ClFN5O3/c1-17(2)35(14-26(37)33-12-20-5-4-6-24(29)28(20)30)27(38)15-34-13-23(18(3)36)22-9-19(7-8-25(22)34)21-10-31-16-32-11-21/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,33,37)
InChIKeyCYHOFYWMGRCBIX-UHFFFAOYSA-N
MW536.01 g/mol
LogP4.65
Rot. Bonds9

About 2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 130300169) has the molecular formula C28H27ClFN5O3 and a molecular weight of 536.01 g/mol. Its IUPAC name is 2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
PubChem CID130300169
Molecular FormulaC28H27ClFN5O3
Molecular Weight536.01 g/mol
Exact Mass535.18
IUPAC Name2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C28H27ClFN5O3/c1-17(2)35(14-26(37)33-12-20-5-4-6-24(29)28(20)30)27(38)15-34-13-23(18(3)36)22-9-19(7-8-25(22)34)21-10-31-16-32-11-21/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,33,37)
InChIKeyCYHOFYWMGRCBIX-UHFFFAOYSA-N
XLogP4.65
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.01
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 130300169) is 2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cncnc3)cc12.
What is the InChIKey of 2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The InChIKey is CYHOFYWMGRCBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O3/c1-17(2)35(14-26(37)33-12-20-5-4-6-24(29)28(20)30)27(38)15-34-13-23(18(3)36)22-9-19(7-8-25(22)34)21-10-31-16-32-11-21/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,33,37).
What are the key properties of 2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 536.01 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 130300169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).