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

C26H27ClFN3O5 — CID 130300228

IUPACmethyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C(C)C
InChIInChI=1S/C26H27ClFN3O5/c1-15(2)31(13-23(33)29-11-18-6-5-7-21(27)25(18)28)24(34)14-30-12-20(16(3)32)19-10-17(26(35)36-4)8-9-22(19)30/h5-10,12,15H,11,13-14H2,1-4H3,(H,29,33)
InChIKeyDYRSULKGFLGPKL-UHFFFAOYSA-N
MW515.97 g/mol
LogP3.98
Rot. Bonds9

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

methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate (PubChem CID 130300228) has the molecular formula C26H27ClFN3O5 and a molecular weight of 515.97 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate
PubChem CID130300228
Molecular FormulaC26H27ClFN3O5
Molecular Weight515.97 g/mol
Exact Mass515.16
IUPAC Namemethyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C(C)C
InChIInChI=1S/C26H27ClFN3O5/c1-15(2)31(13-23(33)29-11-18-6-5-7-21(27)25(18)28)24(34)14-30-12-20(16(3)32)19-10-17(26(35)36-4)8-9-22(19)30/h5-10,12,15H,11,13-14H2,1-4H3,(H,29,33)
InChIKeyDYRSULKGFLGPKL-UHFFFAOYSA-N
XLogP3.98
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate?
The IUPAC name of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate (CID 130300228) is methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C(C)C.
What is the InChIKey of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate?
The InChIKey is DYRSULKGFLGPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O5/c1-15(2)31(13-23(33)29-11-18-6-5-7-21(27)25(18)28)24(34)14-30-12-20(16(3)32)19-10-17(26(35)36-4)8-9-22(19)30/h5-10,12,15H,11,13-14H2,1-4H3,(H,29,33).
What are the key properties of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate?
methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate has a molecular weight of 515.97 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate is sourced from PubChem (CID 130300228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).