1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one

C32H29ClF2N2O4 — CID 157319792

IUPAC1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C32H29ClF2N2O4/c1-20(38)26-17-36(28-12-11-24(15-25(26)28)41-19-21-6-3-2-4-7-21)18-31(40)37-16-23(34)14-29(37)30(39)13-10-22-8-5-9-27(33)32(22)35/h2-9,11-12,15,17,23,29H,10,13-14,16,18-19H2,1H3/t23-,29+/m1/s1
InChIKeyBEAILCQGSMPZNV-BTYSJIOQSA-N
MW579.04 g/mol
LogP6.36
Rot. Bonds10

About 1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one

1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one (PubChem CID 157319792) has the molecular formula C32H29ClF2N2O4 and a molecular weight of 579.04 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
PubChem CID157319792
Molecular FormulaC32H29ClF2N2O4
Molecular Weight579.04 g/mol
Exact Mass578.18
IUPAC Name1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C32H29ClF2N2O4/c1-20(38)26-17-36(28-12-11-24(15-25(26)28)41-19-21-6-3-2-4-7-21)18-31(40)37-16-23(34)14-29(37)30(39)13-10-22-8-5-9-27(33)32(22)35/h2-9,11-12,15,17,23,29H,10,13-14,16,18-19H2,1H3/t23-,29+/m1/s1
InChIKeyBEAILCQGSMPZNV-BTYSJIOQSA-N
XLogP6.36
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.04
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one (CID 157319792) is 1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
The InChIKey is BEAILCQGSMPZNV-BTYSJIOQSA-N. The full InChI is InChI=1S/C32H29ClF2N2O4/c1-20(38)26-17-36(28-12-11-24(15-25(26)28)41-19-21-6-3-2-4-7-21)18-31(40)37-16-23(34)14-29(37)30(39)13-10-22-8-5-9-27(33)32(22)35/h2-9,11-12,15,17,23,29H,10,13-14,16,18-19H2,1H3/t23-,29+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one has a molecular weight of 579.04 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one is sourced from PubChem (CID 157319792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).