[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C33H32N2O7 — CID 5235300

IUPAC[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)ccc23)cc1
InChIInChI=1S/C33H32N2O7/c1-19-28(15-14-24-25(17-29(36)41-30(19)24)20-10-12-22(39-5)13-11-20)40-31(37)27(35-32(38)42-33(2,3)4)16-21-18-34-26-9-7-6-8-23(21)26/h6-15,17-18,27,34H,16H2,1-5H3,(H,35,38)
InChIKeyQTHTZERBUDCFLG-UHFFFAOYSA-N
MW568.63 g/mol
LogP6.30
Rot. Bonds7

About [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 5235300) has the molecular formula C33H32N2O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID5235300
Molecular FormulaC33H32N2O7
Molecular Weight568.63 g/mol
Exact Mass568.22
IUPAC Name[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)ccc23)cc1
InChIInChI=1S/C33H32N2O7/c1-19-28(15-14-24-25(17-29(36)41-30(19)24)20-10-12-22(39-5)13-11-20)40-31(37)27(35-32(38)42-33(2,3)4)16-21-18-34-26-9-7-6-8-23(21)26/h6-15,17-18,27,34H,16H2,1-5H3,(H,35,38)
InChIKeyQTHTZERBUDCFLG-UHFFFAOYSA-N
XLogP6.30
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3834606
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 4315509
(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3479441
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3823673
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 22809500

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 5235300) is [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)ccc23)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QTHTZERBUDCFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O7/c1-19-28(15-14-24-25(17-29(36)41-30(19)24)20-10-12-22(39-5)13-11-20)40-31(37)27(35-32(38)42-33(2,3)4)16-21-18-34-26-9-7-6-8-23(21)26/h6-15,17-18,27,34H,16H2,1-5H3,(H,35,38).
What are the key properties of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 568.63 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 5235300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).