[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate

C27H25NO5 — CID 172641185

IUPAC[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate
SMILESCCCC(=O)Oc1cn(-c2ccccc2C(=O)c2ccc(OC)cc2OC)c2ccccc12
InChIInChI=1S/C27H25NO5/c1-4-9-26(29)33-25-17-28(22-12-7-5-10-19(22)25)23-13-8-6-11-20(23)27(30)21-15-14-18(31-2)16-24(21)32-3/h5-8,10-17H,4,9H2,1-3H3
InChIKeyOTNSJAMGHWALRS-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.58
Rot. Bonds8

About [1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate

[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate (PubChem CID 172641185) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is [1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate.

Molecular Properties

Compound Name[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate
PubChem CID172641185
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate
SMILESCCCC(=O)Oc1cn(-c2ccccc2C(=O)c2ccc(OC)cc2OC)c2ccccc12
InChIInChI=1S/C27H25NO5/c1-4-9-26(29)33-25-17-28(22-12-7-5-10-19(22)25)23-13-8-6-11-20(23)27(30)21-15-14-18(31-2)16-24(21)32-3/h5-8,10-17H,4,9H2,1-3H3
InChIKeyOTNSJAMGHWALRS-UHFFFAOYSA-N
XLogP5.58
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid
CID 118158326
[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] dihydrogen phosphate
CID 66606986
[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] hexadecanoate
CID 172641206
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
[2-[4-chloro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
CID 66608784
N'-(2,4-dimethoxybenzoyl)-1-methylindole-3-carbohydrazide
CID 40717267
[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate
CID 172641182
[2-[2-bis(2-methoxyphenoxy)phosphanyloxybenzoyl]-5-methoxyphenyl] bis(2-methoxyphenyl) phosphite
CID 58931610
1-(2,4-dimethoxyphenyl)-3-methylindole
CID 151820555
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
1-(2,4-dimethoxyphenyl)-2-ethylbutan-1-one
CID 114971207
[2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
CID 174647294

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate?
The IUPAC name of [1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate (CID 172641185) is [1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate.
What is the SMILES notation for [1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate?
The canonical SMILES for [1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate is CCCC(=O)Oc1cn(-c2ccccc2C(=O)c2ccc(OC)cc2OC)c2ccccc12.
What is the InChIKey of [1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate?
The InChIKey is OTNSJAMGHWALRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-4-9-26(29)33-25-17-28(22-12-7-5-10-19(22)25)23-13-8-6-11-20(23)27(30)21-15-14-18(31-2)16-24(21)32-3/h5-8,10-17H,4,9H2,1-3H3.
What are the key properties of [1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate?
[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate has a molecular weight of 443.50 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate is sourced from PubChem (CID 172641185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).