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

C28H29ClF2N4O4 — CID 123168635

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACcyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate
SMILESCC(=O)c1cn(CCN2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)OC3CC3)cc12
InChIInChI=1S/C28H29ClF2N4O4/c1-16(36)22-15-35(24-8-5-19(12-21(22)24)33-28(38)39-20-6-7-20)10-9-34-14-18(30)11-25(34)27(37)32-13-17-3-2-4-23(29)26(17)31/h2-5,8,12,15,18,20,25H,6-7,9-11,13-14H2,1H3,(H,32,37)(H,33,38)
InChIKeyCKOZUMKLKUVZOJ-UHFFFAOYSA-N
MW559.01 g/mol
LogP5.08
Rot. Bonds9

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

Cyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate (PubChem CID 123168635) has the molecular formula C28H29ClF2N4O4 and a molecular weight of 559.01 g/mol. Its IUPAC name is cyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate.

Molecular Properties

Compound NameCyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate
PubChem CID123168635
Molecular FormulaC28H29ClF2N4O4
Molecular Weight559.01 g/mol
Exact Mass558.18
IUPAC Namecyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate
SMILESCC(=O)c1cn(CCN2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)OC3CC3)cc12
InChIInChI=1S/C28H29ClF2N4O4/c1-16(36)22-15-35(24-8-5-19(12-21(22)24)33-28(38)39-20-6-7-20)10-9-34-14-18(30)11-25(34)27(37)32-13-17-3-2-4-23(29)26(17)31/h2-5,8,12,15,18,20,25H,6-7,9-11,13-14H2,1H3,(H,32,37)(H,33,38)
InChIKeyCKOZUMKLKUVZOJ-UHFFFAOYSA-N
XLogP5.08
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.01
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Cyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate?
The IUPAC name of Cyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate (CID 123168635) is cyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate.
What is the SMILES notation for Cyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate?
The canonical SMILES for Cyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate is CC(=O)c1cn(CCN2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)OC3CC3)cc12.
What is the InChIKey of Cyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate?
The InChIKey is CKOZUMKLKUVZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N4O4/c1-16(36)22-15-35(24-8-5-19(12-21(22)24)33-28(38)39-20-6-7-20)10-9-34-14-18(30)11-25(34)27(37)32-13-17-3-2-4-23(29)26(17)31/h2-5,8,12,15,18,20,25H,6-7,9-11,13-14H2,1H3,(H,32,37)(H,33,38).
What are the key properties of Cyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate?
Cyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate has a molecular weight of 559.01 g/mol, XLogP of 5.08, 9 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-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate is sourced from PubChem (CID 123168635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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