(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate

C25H24N2O5 — CID 55325826

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C25H24N2O5/c1-14-8-9-20-18(11-23(29)32-24(20)15(14)2)13-31-25(30)22(27-16(3)28)10-17-12-26-21-7-5-4-6-19(17)21/h4-9,11-12,22,26H,10,13H2,1-3H3,(H,27,28)
InChIKeyQVHGOUURUGCVRU-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.68
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 55325826) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID55325826
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C25H24N2O5/c1-14-8-9-20-18(11-23(29)32-24(20)15(14)2)13-31-25(30)22(27-16(3)28)10-17-12-26-21-7-5-4-6-19(17)21/h4-9,11-12,22,26H,10,13H2,1-3H3,(H,27,28)
InChIKeyQVHGOUURUGCVRU-UHFFFAOYSA-N
XLogP3.68
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325783
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573504
ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 55927876
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8733084
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936422
1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325923
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 5235300

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate (CID 55325826) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is QVHGOUURUGCVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-14-8-9-20-18(11-23(29)32-24(20)15(14)2)13-31-25(30)22(27-16(3)28)10-17-12-26-21-7-5-4-6-19(17)21/h4-9,11-12,22,26H,10,13H2,1-3H3,(H,27,28).
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 432.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55325826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).