[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate

C27H32N2O5S — CID 3626655

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCN1C(=CC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C27H32N2O5S/c1-27(2)23-10-6-7-11-24(23)28(3)25(27)18-21(30)19-34-26(31)20-12-14-22(15-13-20)35(32,33)29-16-8-4-5-9-17-29/h6-7,10-15,18H,4-5,8-9,16-17,19H2,1-3H3
InChIKeyWRFKHLANFWAARS-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.29
Rot. Bonds6

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 3626655) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID3626655
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCN1C(=CC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C27H32N2O5S/c1-27(2)23-10-6-7-11-24(23)28(3)25(27)18-21(30)19-34-26(31)20-12-14-22(15-13-20)35(32,33)29-16-8-4-5-9-17-29/h6-7,10-15,18H,4-5,8-9,16-17,19H2,1-3H3
InChIKeyWRFKHLANFWAARS-UHFFFAOYSA-N
XLogP4.29
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2642129
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
CID 42979673
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
CID 4653174
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2341625
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate
CID 39906022
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate
CID 2091913
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091
[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 3626655) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate is CN1C(=CC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is WRFKHLANFWAARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-27(2)23-10-6-7-11-24(23)28(3)25(27)18-21(30)19-34-26(31)20-12-14-22(15-13-20)35(32,33)29-16-8-4-5-9-17-29/h6-7,10-15,18H,4-5,8-9,16-17,19H2,1-3H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 496.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 3626655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).