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

C28H27ClF2N4O5 — CID 118323449

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-cyclopropylcarbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NC3CC3)cc12
InChIInChI=1S/C28H27ClF2N4O5/c1-15(36)21-13-34(23-8-7-19(10-20(21)23)40-28(39)33-18-5-6-18)14-25(37)35-12-17(30)9-24(35)27(38)32-11-16-3-2-4-22(29)26(16)31/h2-4,7-8,10,13,17-18,24H,5-6,9,11-12,14H2,1H3,(H,32,38)(H,33,39)/t17-,24+/m1/s1
InChIKeyQHSWMDNESGDTKA-OSPHWJPCSA-N
MW573.00 g/mol
LogP4.14
Rot. Bonds8

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

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-cyclopropylcarbamate (PubChem CID 118323449) has the molecular formula C28H27ClF2N4O5 and a molecular weight of 573.00 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] N-cyclopropylcarbamate.

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] N-cyclopropylcarbamate
PubChem CID118323449
Molecular FormulaC28H27ClF2N4O5
Molecular Weight573.00 g/mol
Exact Mass572.16
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-cyclopropylcarbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NC3CC3)cc12
InChIInChI=1S/C28H27ClF2N4O5/c1-15(36)21-13-34(23-8-7-19(10-20(21)23)40-28(39)33-18-5-6-18)14-25(37)35-12-17(30)9-24(35)27(38)32-11-16-3-2-4-22(29)26(16)31/h2-4,7-8,10,13,17-18,24H,5-6,9,11-12,14H2,1H3,(H,32,38)(H,33,39)/t17-,24+/m1/s1
InChIKeyQHSWMDNESGDTKA-OSPHWJPCSA-N
XLogP4.14
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.00
LogP ≤ 54.14
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-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-cyclopropylcarbamate?
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] N-cyclopropylcarbamate (CID 118323449) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-cyclopropylcarbamate.
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] N-cyclopropylcarbamate?
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] N-cyclopropylcarbamate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NC3CC3)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] N-cyclopropylcarbamate?
The InChIKey is QHSWMDNESGDTKA-OSPHWJPCSA-N. The full InChI is InChI=1S/C28H27ClF2N4O5/c1-15(36)21-13-34(23-8-7-19(10-20(21)23)40-28(39)33-18-5-6-18)14-25(37)35-12-17(30)9-24(35)27(38)32-11-16-3-2-4-22(29)26(16)31/h2-4,7-8,10,13,17-18,24H,5-6,9,11-12,14H2,1H3,(H,32,38)(H,33,39)/t17-,24+/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] N-cyclopropylcarbamate?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-cyclopropylcarbamate has a molecular weight of 573.00 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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] N-cyclopropylcarbamate is sourced from PubChem (CID 118323449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).