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

C29H29ClF2N4O5 — CID 123425504

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

cyclopropylmethyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate (PubChem CID 123425504) has the molecular formula C29H29ClF2N4O5 and a molecular weight of 587.02 g/mol. Its IUPAC name is cyclopropylmethyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate.

Molecular Properties

• Compound Name: cyclopropylmethyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
• PubChem CID: 123425504
• Molecular Formula: C29H29ClF2N4O5
• Molecular Weight: 587.02 g/mol
• Exact Mass: 586.18
• IUPAC Name: cyclopropylmethyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
• SMILES: CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)OCC3CC3)cc12
• InChI: InChI=1S/C29H29ClF2N4O5/c1-16(37)22-13-35(24-8-7-20(10-21(22)24)34-29(40)41-15-17-5-6-17)14-26(38)36-12-19(31)9-25(36)28(39)33-11-18-3-2-4-23(30)27(18)32/h2-4,7-8,10,13,17,19,25H,5-6,9,11-12,14-15H2,1H3,(H,33,39)(H,34,40)
• InChIKey: CEMZHDUFHRIZKN-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.02
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cyclopropylmethyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate (CID 123425504) is cyclopropylmethyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate.

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

The canonical SMILES for cyclopropylmethyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)OCC3CC3)cc12.

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

The InChIKey is CEMZHDUFHRIZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N4O5/c1-16(37)22-13-35(24-8-7-20(10-21(22)24)34-29(40)41-15-17-5-6-17)14-26(38)36-12-19(31)9-25(36)28(39)33-11-18-3-2-4-23(30)27(18)32/h2-4,7-8,10,13,17,19,25H,5-6,9,11-12,14-15H2,1H3,(H,33,39)(H,34,40).

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

cyclopropylmethyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate has a molecular weight of 587.02 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate is sourced from PubChem (CID 123425504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).