3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid

C25H25ClFN3O5 — CID 130299855

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C25H25ClFN3O5/c1-14(2)30(12-22(32)28-10-17-5-4-6-20(26)24(17)27)23(33)13-29-11-19(15(3)31)18-9-16(25(34)35)7-8-21(18)29/h4-9,11,14H,10,12-13H2,1-3H3,(H,28,32)(H,34,35)
InChIKeyDPZYPMNLOYTDKV-UHFFFAOYSA-N
MW501.94 g/mol
LogP3.89
Rot. Bonds9

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid (PubChem CID 130299855) has the molecular formula C25H25ClFN3O5 and a molecular weight of 501.94 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid
PubChem CID130299855
Molecular FormulaC25H25ClFN3O5
Molecular Weight501.94 g/mol
Exact Mass501.15
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C25H25ClFN3O5/c1-14(2)30(12-22(32)28-10-17-5-4-6-20(26)24(17)27)23(33)13-29-11-19(15(3)31)18-9-16(25(34)35)7-8-21(18)29/h4-9,11,14H,10,12-13H2,1-3H3,(H,28,32)(H,34,35)
InChIKeyDPZYPMNLOYTDKV-UHFFFAOYSA-N
XLogP3.89
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 53.89
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]indole-5-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid (CID 130299855) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid?
The InChIKey is DPZYPMNLOYTDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O5/c1-14(2)30(12-22(32)28-10-17-5-4-6-20(26)24(17)27)23(33)13-29-11-19(15(3)31)18-9-16(25(34)35)7-8-21(18)29/h4-9,11,14H,10,12-13H2,1-3H3,(H,28,32)(H,34,35).
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylic acid has a molecular weight of 501.94 g/mol, XLogP of 3.89, 9 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]indole-5-carboxylic acid is sourced from PubChem (CID 130299855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).