1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone

C23H29ClN2O2 — CID 147585859

IUPAC1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone
SMILESCC(=O)c1cn(C[C@@H]2CCCN2C(=O)CC2CCCCC2)c2cccc(Cl)c12
InChIInChI=1S/C23H29ClN2O2/c1-16(27)19-15-25(21-11-5-10-20(24)23(19)21)14-18-9-6-12-26(18)22(28)13-17-7-3-2-4-8-17/h5,10-11,15,17-18H,2-4,6-9,12-14H2,1H3/t18-/m0/s1
InChIKeyFXHXSJSZJTYVER-SFHVURJKSA-N
MW400.95 g/mol
LogP5.46
Rot. Bonds5

About 1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone

1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone (PubChem CID 147585859) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone
PubChem CID147585859
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone
SMILESCC(=O)c1cn(C[C@@H]2CCCN2C(=O)CC2CCCCC2)c2cccc(Cl)c12
InChIInChI=1S/C23H29ClN2O2/c1-16(27)19-15-25(21-11-5-10-20(24)23(19)21)14-18-9-6-12-26(18)22(28)13-17-7-3-2-4-8-17/h5,10-11,15,17-18H,2-4,6-9,12-14H2,1H3/t18-/m0/s1
InChIKeyFXHXSJSZJTYVER-SFHVURJKSA-N
XLogP5.46
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone (CID 147585859) is 1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone is CC(=O)c1cn(C[C@@H]2CCCN2C(=O)CC2CCCCC2)c2cccc(Cl)c12.
What is the InChIKey of 1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone?
The InChIKey is FXHXSJSZJTYVER-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-16(27)19-15-25(21-11-5-10-20(24)23(19)21)14-18-9-6-12-26(18)22(28)13-17-7-3-2-4-8-17/h5,10-11,15,17-18H,2-4,6-9,12-14H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone?
1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone has a molecular weight of 400.95 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 147585859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).