[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate

C29H27ClFN5O5S — CID 130323289

IUPAC[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCc3cscn3)ccc12
InChIInChI=1S/C29H27ClFN5O5S/c1-17(37)22-13-35(25-10-20(7-8-21(22)25)41-29(40)33-12-19-15-42-16-34-19)14-26(38)36-9-3-6-24(36)28(39)32-11-18-4-2-5-23(30)27(18)31/h2,4-5,7-8,10,13,15-16,24H,3,6,9,11-12,14H2,1H3,(H,32,39)(H,33,40)/t24-/m0/s1
InChIKeyXBQYXRJCDYIIOH-DEOSSOPVSA-N
MW612.08 g/mol
LogP4.69
Rot. Bonds9

About [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate

[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate (PubChem CID 130323289) has the molecular formula C29H27ClFN5O5S and a molecular weight of 612.08 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate
PubChem CID130323289
Molecular FormulaC29H27ClFN5O5S
Molecular Weight612.08 g/mol
Exact Mass611.14
IUPAC Name[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCc3cscn3)ccc12
InChIInChI=1S/C29H27ClFN5O5S/c1-17(37)22-13-35(25-10-20(7-8-21(22)25)41-29(40)33-12-19-15-42-16-34-19)14-26(38)36-9-3-6-24(36)28(39)32-11-18-4-2-5-23(30)27(18)31/h2,4-5,7-8,10,13,15-16,24H,3,6,9,11-12,14H2,1H3,(H,32,39)(H,33,40)/t24-/m0/s1
InChIKeyXBQYXRJCDYIIOH-DEOSSOPVSA-N
XLogP4.69
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.08
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate?
The IUPAC name of [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate (CID 130323289) is [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate.
What is the SMILES notation for [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate?
The canonical SMILES for [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate is CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCc3cscn3)ccc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate?
The InChIKey is XBQYXRJCDYIIOH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27ClFN5O5S/c1-17(37)22-13-35(25-10-20(7-8-21(22)25)41-29(40)33-12-19-15-42-16-34-19)14-26(38)36-9-3-6-24(36)28(39)32-11-18-4-2-5-23(30)27(18)31/h2,4-5,7-8,10,13,15-16,24H,3,6,9,11-12,14H2,1H3,(H,32,39)(H,33,40)/t24-/m0/s1.
What are the key properties of [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate?
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate has a molecular weight of 612.08 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate is sourced from PubChem (CID 130323289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).