[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate

C30H29ClF2N6O5 — CID 118323750

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCCc3cnc[nH]3)cc12
InChIInChI=1S/C30H29ClF2N6O5/c1-17(40)23-14-38(25-6-5-21(10-22(23)25)44-30(43)35-8-7-20-12-34-16-37-20)15-27(41)39-13-19(32)9-26(39)29(42)36-11-18-3-2-4-24(31)28(18)33/h2-6,10,12,14,16,19,26H,7-9,11,13,15H2,1H3,(H,34,37)(H,35,43)(H,36,42)/t19-,26+/m1/s1
InChIKeyRJJISJKCOXXDCX-BCHFMIIMSA-N
MW627.05 g/mol
LogP3.95
Rot. Bonds10

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate (PubChem CID 118323750) has the molecular formula C30H29ClF2N6O5 and a molecular weight of 627.05 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate
PubChem CID118323750
Molecular FormulaC30H29ClF2N6O5
Molecular Weight627.05 g/mol
Exact Mass626.19
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCCc3cnc[nH]3)cc12
InChIInChI=1S/C30H29ClF2N6O5/c1-17(40)23-14-38(25-6-5-21(10-22(23)25)44-30(43)35-8-7-20-12-34-16-37-20)15-27(41)39-13-19(32)9-26(39)29(42)36-11-18-3-2-4-24(31)28(18)33/h2-6,10,12,14,16,19,26H,7-9,11,13,15H2,1H3,(H,34,37)(H,35,43)(H,36,42)/t19-,26+/m1/s1
InChIKeyRJJISJKCOXXDCX-BCHFMIIMSA-N
XLogP3.95
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.05
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate (CID 118323750) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCCc3cnc[nH]3)cc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
The InChIKey is RJJISJKCOXXDCX-BCHFMIIMSA-N. The full InChI is InChI=1S/C30H29ClF2N6O5/c1-17(40)23-14-38(25-6-5-21(10-22(23)25)44-30(43)35-8-7-20-12-34-16-37-20)15-27(41)39-13-19(32)9-26(39)29(42)36-11-18-3-2-4-24(31)28(18)33/h2-6,10,12,14,16,19,26H,7-9,11,13,15H2,1H3,(H,34,37)(H,35,43)(H,36,42)/t19-,26+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate has a molecular weight of 627.05 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 118323750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).