N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide

C24H28N2O3 — CID 26193142

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H28N2O3/c1-16(2)24(17-8-10-21-22(14-17)29-13-5-12-28-21)26-23(27)11-9-18-15-25-20-7-4-3-6-19(18)20/h3-4,6-8,10,14-16,24-25H,5,9,11-13H2,1-2H3,(H,26,27)/t24-/m0/s1
InChIKeyIJCIWJVSRQFWHO-DEOSSOPVSA-N
MW392.50 g/mol
LogP4.78
Rot. Bonds6

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 26193142) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
PubChem CID26193142
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H28N2O3/c1-16(2)24(17-8-10-21-22(14-17)29-13-5-12-28-21)26-23(27)11-9-18-15-25-20-7-4-3-6-19(18)20/h3-4,6-8,10,14-16,24-25H,5,9,11-13H2,1-2H3,(H,26,27)/t24-/m0/s1
InChIKeyIJCIWJVSRQFWHO-DEOSSOPVSA-N
XLogP4.78
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
CID 26193141
3-(1H-benzimidazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]propanamide
CID 42926832
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
2-(1,2-benzoxazol-3-yl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9258691
N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)propanamide
CID 70160592
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 51923721
3-(1H-indol-3-yl)-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]propanamide
CID 35220767
N-[(1R)-1-(furan-2-yl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 41273168
4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide
CID 9114504
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
3-(1H-indol-3-yl)-N-(1-methoxypropan-2-yl)propanamide
CID 18074487

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide (CID 26193142) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide is CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is IJCIWJVSRQFWHO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16(2)24(17-8-10-21-22(14-17)29-13-5-12-28-21)26-23(27)11-9-18-15-25-20-7-4-3-6-19(18)20/h3-4,6-8,10,14-16,24-25H,5,9,11-13H2,1-2H3,(H,26,27)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 392.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 26193142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).