[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate

C39H50N2O3 — CID 172641206

IUPAC[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1cn(-c2ccccc2C(=O)c2ccc(N(C)C)cc2)c2ccccc12
InChIInChI=1S/C39H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-38(42)44-37-30-41(35-23-19-17-21-33(35)37)36-24-20-18-22-34(36)39(43)31-26-28-32(29-27-31)40(2)3/h17-24,26-30H,4-16,25H2,1-3H3
InChIKeyZWIWJWSCGACOCE-UHFFFAOYSA-N
MW594.84 g/mol
LogP10.31
Rot. Bonds19

About [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate

[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate (PubChem CID 172641206) has the molecular formula C39H50N2O3 and a molecular weight of 594.84 g/mol. Its IUPAC name is [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate.

Molecular Properties

Compound Name[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate
PubChem CID172641206
Molecular FormulaC39H50N2O3
Molecular Weight594.84 g/mol
Exact Mass594.38
IUPAC Name[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1cn(-c2ccccc2C(=O)c2ccc(N(C)C)cc2)c2ccccc12
InChIInChI=1S/C39H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-38(42)44-37-30-41(35-23-19-17-21-33(35)37)36-24-20-18-22-34(36)39(43)31-26-28-32(29-27-31)40(2)3/h17-24,26-30H,4-16,25H2,1-3H3
InChIKeyZWIWJWSCGACOCE-UHFFFAOYSA-N
XLogP10.31
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate
CID 172641182
[4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone
CID 172641213
[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate
CID 172641185
5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 172641218
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
octanoyl 4-(dimethylamino)benzoate
CID 57468337
[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 129223384
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(1,3-dichloroindol-2-yl) octanoate
CID 66912478
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
2-(9-hexylcarbazole-3-carbonyl)benzoic acid
CID 135031219
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate?
The IUPAC name of [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate (CID 172641206) is [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate.
What is the SMILES notation for [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate?
The canonical SMILES for [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1cn(-c2ccccc2C(=O)c2ccc(N(C)C)cc2)c2ccccc12.
What is the InChIKey of [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate?
The InChIKey is ZWIWJWSCGACOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-38(42)44-37-30-41(35-23-19-17-21-33(35)37)36-24-20-18-22-34(36)39(43)31-26-28-32(29-27-31)40(2)3/h17-24,26-30H,4-16,25H2,1-3H3.
What are the key properties of [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate?
[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate has a molecular weight of 594.84 g/mol, XLogP of 10.31, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate is sourced from PubChem (CID 172641206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).