(4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one

C24H33ClN2O3 — CID 23259826

IUPAC(4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one
SMILESCCCCC1(CCCC)OC(=O)N(C(=O)C[C@H](C)Cl)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H33ClN2O3/c1-4-6-12-24(13-7-5-2)21(27(23(29)30-24)22(28)14-17(3)25)15-18-16-26-20-11-9-8-10-19(18)20/h8-11,16-17,21,26H,4-7,12-15H2,1-3H3/t17-,21-/m0/s1
InChIKeyVVXGMGJTAOIIEB-UWJYYQICSA-N
MW432.99 g/mol
LogP6.19
Rot. Bonds10

About (4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one

(4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 23259826) has the molecular formula C24H33ClN2O3 and a molecular weight of 432.99 g/mol. Its IUPAC name is (4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID23259826
Molecular FormulaC24H33ClN2O3
Molecular Weight432.99 g/mol
Exact Mass432.22
IUPAC Name(4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one
SMILESCCCCC1(CCCC)OC(=O)N(C(=O)C[C@H](C)Cl)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H33ClN2O3/c1-4-6-12-24(13-7-5-2)21(27(23(29)30-24)22(28)14-17(3)25)15-18-16-26-20-11-9-8-10-19(18)20/h8-11,16-17,21,26H,4-7,12-15H2,1-3H3/t17-,21-/m0/s1
InChIKeyVVXGMGJTAOIIEB-UWJYYQICSA-N
XLogP6.19
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.99
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4R)-N-ethyl-4-(1H-indol-3-ylmethyl)-2,2-dimethyl-5-oxo-1,3-oxazolidine-3-carboxamide
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3-heptyl-1H-indole
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1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
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1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone
CID 71099604
(2R)-4-[2-(1H-indol-3-yl)acetyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 124969435
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 56949628
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 110397461
3-[3-(1H-indol-3-yl)decanoyl]-1,3-oxazolidin-2-one
CID 102037728
(2S,4S)-4-(1H-indol-3-ylmethyl)-2,3-dimethyl-5,5-bis(2-methylphenyl)-1,3-oxazolidine
CID 102586494
4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
CID 19837026

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one (CID 23259826) is (4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one is CCCCC1(CCCC)OC(=O)N(C(=O)C[C@H](C)Cl)[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is VVXGMGJTAOIIEB-UWJYYQICSA-N. The full InChI is InChI=1S/C24H33ClN2O3/c1-4-6-12-24(13-7-5-2)21(27(23(29)30-24)22(28)14-17(3)25)15-18-16-26-20-11-9-8-10-19(18)20/h8-11,16-17,21,26H,4-7,12-15H2,1-3H3/t17-,21-/m0/s1.
What are the key properties of (4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one?
(4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 432.99 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dibutyl-3-[(3S)-3-chlorobutanoyl]-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 23259826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).