(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide

C27H25FN2O3 — CID 93119937

IUPAC(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide
SMILESCCn1cc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C27H25FN2O3/c1-2-30-16-23(21-5-3-4-6-24(21)30)22(19-8-10-20(28)11-9-19)14-27(31)29-15-18-7-12-25-26(13-18)33-17-32-25/h3-13,16,22H,2,14-15,17H2,1H3,(H,29,31)/t22-/m1/s1
InChIKeySKHBKJJEMZRBMI-JOCHJYFZSA-N
MW444.51 g/mol
LogP5.37
Rot. Bonds7

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide (PubChem CID 93119937) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide
PubChem CID93119937
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide
SMILESCCn1cc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C27H25FN2O3/c1-2-30-16-23(21-5-3-4-6-24(21)30)22(19-8-10-20(28)11-9-19)14-27(31)29-15-18-7-12-25-26(13-18)33-17-32-25/h3-13,16,22H,2,14-15,17H2,1H3,(H,29,31)/t22-/m1/s1
InChIKeySKHBKJJEMZRBMI-JOCHJYFZSA-N
XLogP5.37
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
CID 42801311
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 93122604
(3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide
CID 93119964
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethylindol-3-yl)sulfanylacetamide
CID 5070966
3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 42801286
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122572
N-(1,2-diphenylethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide
CID 42801280
(3S)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 93119934
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30131932
3-(4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 4019115
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide
CID 93122362
(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one
CID 98425726

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide (CID 93119937) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide is CCn1cc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide?
The InChIKey is SKHBKJJEMZRBMI-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-2-30-16-23(21-5-3-4-6-24(21)30)22(19-8-10-20(28)11-9-19)14-27(31)29-15-18-7-12-25-26(13-18)33-17-32-25/h3-13,16,22H,2,14-15,17H2,1H3,(H,29,31)/t22-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide?
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide has a molecular weight of 444.51 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 93119937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).