[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate

C23H21F2N5O3 — CID 68940083

IUPAC[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate
SMILESN#CC1CCCN1C(=O)C(N)Cc1c[nH]c2ccc(OC(=O)Nc3cc(F)cc(F)c3)cc12
InChIInChI=1S/C23H21F2N5O3/c24-14-7-15(25)9-16(8-14)29-23(32)33-18-3-4-21-19(10-18)13(12-28-21)6-20(27)22(31)30-5-1-2-17(30)11-26/h3-4,7-10,12,17,20,28H,1-2,5-6,27H2,(H,29,32)
InChIKeyQHYKBANZCONMGT-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.44
Rot. Bonds5

About [3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate

[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate (PubChem CID 68940083) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is [3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate.

Molecular Properties

Compound Name[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate
PubChem CID68940083
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate
SMILESN#CC1CCCN1C(=O)C(N)Cc1c[nH]c2ccc(OC(=O)Nc3cc(F)cc(F)c3)cc12
InChIInChI=1S/C23H21F2N5O3/c24-14-7-15(25)9-16(8-14)29-23(32)33-18-3-4-21-19(10-18)13(12-28-21)6-20(27)22(31)30-5-1-2-17(30)11-26/h3-4,7-10,12,17,20,28H,1-2,5-6,27H2,(H,29,32)
InChIKeyQHYKBANZCONMGT-UHFFFAOYSA-N
XLogP3.44
TPSA124.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate?
The IUPAC name of [3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate (CID 68940083) is [3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate.
What is the SMILES notation for [3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate?
The canonical SMILES for [3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate is N#CC1CCCN1C(=O)C(N)Cc1c[nH]c2ccc(OC(=O)Nc3cc(F)cc(F)c3)cc12.
What is the InChIKey of [3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate?
The InChIKey is QHYKBANZCONMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c24-14-7-15(25)9-16(8-14)29-23(32)33-18-3-4-21-19(10-18)13(12-28-21)6-20(27)22(31)30-5-1-2-17(30)11-26/h3-4,7-10,12,17,20,28H,1-2,5-6,27H2,(H,29,32).
What are the key properties of [3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate?
[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate has a molecular weight of 453.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate is sourced from PubChem (CID 68940083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).