[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] piperazine-1-carboxylate

C29H30ClF2N5O5 — CID 118323394

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] piperazine-1-carboxylate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)N3CCNCC3)cc12
InChIInChI=1S/C29H30ClF2N5O5/c1-17(38)22-15-36(24-6-5-20(12-21(22)24)42-29(41)35-9-7-33-8-10-35)16-26(39)37-14-19(31)11-25(37)28(40)34-13-18-3-2-4-23(30)27(18)32/h2-6,12,15,19,25,33H,7-11,13-14,16H2,1H3,(H,34,40)/t19-,25+/m1/s1
InChIKeyBGVLWSCWHUDUKG-CLOONOSVSA-N
MW602.04 g/mol
LogP3.30
Rot. Bonds7

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] piperazine-1-carboxylate

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] piperazine-1-carboxylate (PubChem CID 118323394) has the molecular formula C29H30ClF2N5O5 and a molecular weight of 602.04 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] piperazine-1-carboxylate.

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] piperazine-1-carboxylate
PubChem CID118323394
Molecular FormulaC29H30ClF2N5O5
Molecular Weight602.04 g/mol
Exact Mass601.19
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] piperazine-1-carboxylate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)N3CCNCC3)cc12
InChIInChI=1S/C29H30ClF2N5O5/c1-17(38)22-15-36(24-6-5-20(12-21(22)24)42-29(41)35-9-7-33-8-10-35)16-26(39)37-14-19(31)11-25(37)28(40)34-13-18-3-2-4-23(30)27(18)32/h2-6,12,15,19,25,33H,7-11,13-14,16H2,1H3,(H,34,40)/t19-,25+/m1/s1
InChIKeyBGVLWSCWHUDUKG-CLOONOSVSA-N
XLogP3.30
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.04
LogP ≤ 53.30
H-Bond Donors ≤ 52
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] piperazine-1-carboxylate?
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] piperazine-1-carboxylate (CID 118323394) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] piperazine-1-carboxylate.
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] piperazine-1-carboxylate?
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] piperazine-1-carboxylate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)N3CCNCC3)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] piperazine-1-carboxylate?
The InChIKey is BGVLWSCWHUDUKG-CLOONOSVSA-N. The full InChI is InChI=1S/C29H30ClF2N5O5/c1-17(38)22-15-36(24-6-5-20(12-21(22)24)42-29(41)35-9-7-33-8-10-35)16-26(39)37-14-19(31)11-25(37)28(40)34-13-18-3-2-4-23(30)27(18)32/h2-6,12,15,19,25,33H,7-11,13-14,16H2,1H3,(H,34,40)/t19-,25+/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] piperazine-1-carboxylate?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] piperazine-1-carboxylate has a molecular weight of 602.04 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 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] piperazine-1-carboxylate is sourced from PubChem (CID 118323394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).