(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide

C26H23FN2O3 — CID 93122604

IUPAC(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
SMILESCn1cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C26H23FN2O3/c1-29-15-22(20-7-2-3-8-23(20)29)21(18-5-4-6-19(27)12-18)13-26(30)28-14-17-9-10-24-25(11-17)32-16-31-24/h2-12,15,21H,13-14,16H2,1H3,(H,28,30)/t21-/m0/s1
InChIKeyUMXNVWHNTYHZGJ-NRFANRHFSA-N
MW430.48 g/mol
LogP4.88
Rot. Bonds6

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide (PubChem CID 93122604) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
PubChem CID93122604
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
SMILESCn1cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C26H23FN2O3/c1-29-15-22(20-7-2-3-8-23(20)29)21(18-5-4-6-19(27)12-18)13-26(30)28-14-17-9-10-24-25(11-17)32-16-31-24/h2-12,15,21H,13-14,16H2,1H3,(H,28,30)/t21-/m0/s1
InChIKeyUMXNVWHNTYHZGJ-NRFANRHFSA-N
XLogP4.88
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122572
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide
CID 93119937
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide
CID 93122362
(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide
CID 93122532
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3336438
(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 93122576
3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
CID 42801311
(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 93122600
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-N-(2-methylpropyl)propanamide
CID 42774737
3-(1-methylindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 42774761
3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-(1-methylindol-3-yl)propanamide
CID 4266396
(3R)-3-(1-methylindol-3-yl)-N-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122545

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide (CID 93122604) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide is Cn1cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(F)c2)c2ccccc21.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide?
The InChIKey is UMXNVWHNTYHZGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-29-15-22(20-7-2-3-8-23(20)29)21(18-5-4-6-19(27)12-18)13-26(30)28-14-17-9-10-24-25(11-17)32-16-31-24/h2-12,15,21H,13-14,16H2,1H3,(H,28,30)/t21-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide?
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide has a molecular weight of 430.48 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide is sourced from PubChem (CID 93122604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).