(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide

C28H22N2O6 — CID 125427936

IUPAC(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide
SMILESO=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCc1cccc2[nH]ccc12
InChIInChI=1S/C28H22N2O6/c31-23-12-26-25(35-15-36-26)10-20(23)19(21-14-34-24-7-2-1-5-18(24)28(21)33)11-27(32)30-13-16-4-3-6-22-17(16)8-9-29-22/h1-10,12,14,19,29,31H,11,13,15H2,(H,30,32)/t19-/m0/s1
InChIKeyOIWDRISAWAEHFC-IBGZPJMESA-N
MW482.49 g/mol
LogP4.55
Rot. Bonds6

About (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide

(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide (PubChem CID 125427936) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide
PubChem CID125427936
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Name(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide
SMILESO=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCc1cccc2[nH]ccc12
InChIInChI=1S/C28H22N2O6/c31-23-12-26-25(35-15-36-26)10-20(23)19(21-14-34-24-7-2-1-5-18(24)28(21)33)11-27(32)30-13-16-4-3-6-22-17(16)8-9-29-22/h1-10,12,14,19,29,31H,11,13,15H2,(H,30,32)/t19-/m0/s1
InChIKeyOIWDRISAWAEHFC-IBGZPJMESA-N
XLogP4.55
TPSA113.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide
CID 125428515
3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide
CID 154809012
(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide
CID 125428709
(3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide
CID 125429313
(3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 93122656
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
CID 93122632
4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
CID 115165103
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801
3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 46131354
N-(2-hydroxyphenyl)-2-(1H-indol-4-yl)acetamide
CID 139642119
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 124891148

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide?
The IUPAC name of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide (CID 125427936) is (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide.
What is the SMILES notation for (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide?
The canonical SMILES for (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide is O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCc1cccc2[nH]ccc12.
What is the InChIKey of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide?
The InChIKey is OIWDRISAWAEHFC-IBGZPJMESA-N. The full InChI is InChI=1S/C28H22N2O6/c31-23-12-26-25(35-15-36-26)10-20(23)19(21-14-34-24-7-2-1-5-18(24)28(21)33)11-27(32)30-13-16-4-3-6-22-17(16)8-9-29-22/h1-10,12,14,19,29,31H,11,13,15H2,(H,30,32)/t19-/m0/s1.
What are the key properties of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide?
(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide has a molecular weight of 482.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1H-indol-4-ylmethyl)-3-(4-oxochromen-3-yl)propanamide is sourced from PubChem (CID 125427936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).