(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide

C25H20Cl2N2O3 — CID 93122632

IUPAC(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
SMILESO=C(C[C@@H](c1ccc(Cl)c(Cl)c1)c1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20Cl2N2O3/c26-20-7-6-16(10-21(20)27)18(19-13-28-22-4-2-1-3-17(19)22)11-25(30)29-12-15-5-8-23-24(9-15)32-14-31-23/h1-10,13,18,28H,11-12,14H2,(H,29,30)/t18-/m0/s1
InChIKeyXRMGJRHBZMBOEG-SFHVURJKSA-N
MW467.35 g/mol
LogP6.04
Rot. Bonds6

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide (PubChem CID 93122632) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
PubChem CID93122632
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
SMILESO=C(C[C@@H](c1ccc(Cl)c(Cl)c1)c1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20Cl2N2O3/c26-20-7-6-16(10-21(20)27)18(19-13-28-22-4-2-1-3-17(19)22)11-25(30)29-12-15-5-8-23-24(9-15)32-14-31-23/h1-10,13,18,28H,11-12,14H2,(H,29,30)/t18-/m0/s1
InChIKeyXRMGJRHBZMBOEG-SFHVURJKSA-N
XLogP6.04
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 46131354
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid
CID 42656837
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide
CID 93122362
3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 42802325
[(2R)-2-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethyl]azanium
CID 8022812
ethyl 5-[1-(1,3-benzodioxol-5-yl)-3-[(3,4-dichlorophenyl)methylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 91973595
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41170413
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4303298
(3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 93122656
N-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)propanamide
CID 46131344
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide (CID 93122632) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide is O=C(C[C@@H](c1ccc(Cl)c(Cl)c1)c1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is XRMGJRHBZMBOEG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c26-20-7-6-16(10-21(20)27)18(19-13-28-22-4-2-1-3-17(19)22)11-25(30)29-12-15-5-8-23-24(9-15)32-14-31-23/h1-10,13,18,28H,11-12,14H2,(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide?
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 467.35 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 93122632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).