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

C28H29ClF2N4O4 — CID 123168635

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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Related Compounds

2-(6-chloro-1-methylindol-3-yl)-2-oxo-N-(4-pyrrol-1-ylphenyl)acetamide
CID 49835113
(3R,4S)-ethyl 3-(3-chloro-1H-indole-6-carboxamido)-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidine-1-carboxylate
CID 44434820
Piperazine, 1-(3-chloro-2-fluorobenzoyl)-4-[2-(1H-indol-3-yl)-1,2-dioxoethyl]-
CID 506199
3-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-1-carboxamide
CID 57519817
(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 57519909
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-5-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57520001
(2S,4R)-1-[2-(3-acetylpyrrolo[3,2-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide
CID 57520002
(2R,3S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-2-carboxamide
CID 68283037
(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3,4-difluoropyrrolidine-2-carboxamide
CID 68283124
6-chloro-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 68283324
Methyl 3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indole-6-carboxylate
CID 68283356
(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68283494

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).