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

C35H30N2O7S — CID 4315509

IUPAC[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)C(Cc4c[nH]c5ccccc45)NS(=O)(=O)c4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C35H30N2O7S/c1-21-8-14-26(15-9-21)45(40,41)37-31(18-24-20-36-30-7-5-4-6-27(24)30)35(39)43-32-17-16-28-29(19-33(38)44-34(28)22(32)2)23-10-12-25(42-3)13-11-23/h4-17,19-20,31,36-37H,18H2,1-3H3
InChIKeyCVKCLHYDALHTQZ-UHFFFAOYSA-N
MW622.70 g/mol
LogP6.06
Rot. Bonds9

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

[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 4315509) has the molecular formula C35H30N2O7S and a molecular weight of 622.70 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID4315509
Molecular FormulaC35H30N2O7S
Molecular Weight622.70 g/mol
Exact Mass622.18
IUPAC Name[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)C(Cc4c[nH]c5ccccc45)NS(=O)(=O)c4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C35H30N2O7S/c1-21-8-14-26(15-9-21)45(40,41)37-31(18-24-20-36-30-7-5-4-6-27(24)30)35(39)43-32-17-16-28-29(19-33(38)44-34(28)22(32)2)23-10-12-25(42-3)13-11-23/h4-17,19-20,31,36-37H,18H2,1-3H3
InChIKeyCVKCLHYDALHTQZ-UHFFFAOYSA-N
XLogP6.06
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 56.06
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] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 5235300
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3664086
(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 10767330
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134909144
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-1-(4-methoxyphenyl)urea
CID 155168532
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
CID 155168534
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
(4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3830372
1H-indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 118705392
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 4315509) is [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)C(Cc4c[nH]c5ccccc45)NS(=O)(=O)c4ccc(C)cc4)ccc23)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is CVKCLHYDALHTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O7S/c1-21-8-14-26(15-9-21)45(40,41)37-31(18-24-20-36-30-7-5-4-6-27(24)30)35(39)43-32-17-16-28-29(19-33(38)44-34(28)22(32)2)23-10-12-25(42-3)13-11-23/h4-17,19-20,31,36-37H,18H2,1-3H3.
What are the key properties of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 622.70 g/mol, XLogP of 6.06, 9 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-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4315509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).