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

C28H27ClF2N4O5 — CID 118330309

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

cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate (PubChem CID 118330309) has the molecular formula C28H27ClF2N4O5 and a molecular weight of 573.00 g/mol. Its IUPAC name is cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate.

Molecular Properties

• Compound Name: cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
• PubChem CID: 118330309
• Molecular Formula: C28H27ClF2N4O5
• Molecular Weight: 573.00 g/mol
• Exact Mass: 572.16
• IUPAC Name: cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)OC3CC3)cc12
• InChI: InChI=1S/C28H27ClF2N4O5/c1-15(36)21-13-34(23-8-5-18(10-20(21)23)33-28(39)40-19-6-7-19)14-25(37)35-12-17(30)9-24(35)27(38)32-11-16-3-2-4-22(29)26(16)31/h2-5,8,10,13,17,19,24H,6-7,9,11-12,14H2,1H3,(H,32,38)(H,33,39)/t17-,24+/m1/s1
• InChIKey: SWNBDJIXTSOHKR-OSPHWJPCSA-N
• XLogP: 4.60
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.00
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate?

The IUPAC name of cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate (CID 118330309) is cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate.

What is the SMILES notation for cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate?

The canonical SMILES for cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)OC3CC3)cc12.

What is the InChIKey of cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate?

The InChIKey is SWNBDJIXTSOHKR-OSPHWJPCSA-N. The full InChI is InChI=1S/C28H27ClF2N4O5/c1-15(36)21-13-34(23-8-5-18(10-20(21)23)33-28(39)40-19-6-7-19)14-25(37)35-12-17(30)9-24(35)27(38)32-11-16-3-2-4-22(29)26(16)31/h2-5,8,10,13,17,19,24H,6-7,9,11-12,14H2,1H3,(H,32,38)(H,33,39)/t17-,24+/m1/s1.

What are the key properties of cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate?

cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate has a molecular weight of 573.00 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate is sourced from PubChem (CID 118330309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).