[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate

C29H29ClF2N4O6 — CID 118323724

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)N3CCOCC3)cc12
InChIInChI=1S/C29H29ClF2N4O6/c1-17(37)22-15-35(24-6-5-20(12-21(22)24)42-29(40)34-7-9-41-10-8-34)16-26(38)36-14-19(31)11-25(36)28(39)33-13-18-3-2-4-23(30)27(18)32/h2-6,12,15,19,25H,7-11,13-14,16H2,1H3,(H,33,39)/t19-,25+/m1/s1
InChIKeyXOBSTBDIVVHOBC-CLOONOSVSA-N
MW603.02 g/mol
LogP3.72
Rot. Bonds7

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate (PubChem CID 118323724) has the molecular formula C29H29ClF2N4O6 and a molecular weight of 603.02 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate
PubChem CID118323724
Molecular FormulaC29H29ClF2N4O6
Molecular Weight603.02 g/mol
Exact Mass602.17
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)N3CCOCC3)cc12
InChIInChI=1S/C29H29ClF2N4O6/c1-17(37)22-15-35(24-6-5-20(12-21(22)24)42-29(40)34-7-9-41-10-8-34)16-26(38)36-14-19(31)11-25(36)28(39)33-13-18-3-2-4-23(30)27(18)32/h2-6,12,15,19,25H,7-11,13-14,16H2,1H3,(H,33,39)/t19-,25+/m1/s1
InChIKeyXOBSTBDIVVHOBC-CLOONOSVSA-N
XLogP3.72
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.02
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate (CID 118323724) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)N3CCOCC3)cc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate?
The InChIKey is XOBSTBDIVVHOBC-CLOONOSVSA-N. The full InChI is InChI=1S/C29H29ClF2N4O6/c1-17(37)22-15-35(24-6-5-20(12-21(22)24)42-29(40)34-7-9-41-10-8-34)16-26(38)36-14-19(31)11-25(36)28(39)33-13-18-3-2-4-23(30)27(18)32/h2-6,12,15,19,25H,7-11,13-14,16H2,1H3,(H,33,39)/t19-,25+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate has a molecular weight of 603.02 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 118323724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).