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

C29H26N2O6S — CID 3664086

IUPAC(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCc1cc(=O)oc2cc(OC(=O)C(Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)ccc12
InChIInChI=1S/C29H26N2O6S/c1-3-19-15-28(32)37-27-16-21(10-13-24(19)27)36-29(33)26(14-20-17-30-25-7-5-4-6-23(20)25)31-38(34,35)22-11-8-18(2)9-12-22/h4-13,15-17,26,30-31H,3,14H2,1-2H3
InChIKeyCFOIFOCZOQJFHW-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.64
Rot. Bonds8

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

(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 3664086) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is (4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID3664086
Molecular FormulaC29H26N2O6S
Molecular Weight530.60 g/mol
Exact Mass530.15
IUPAC Name(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCc1cc(=O)oc2cc(OC(=O)C(Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)ccc12
InChIInChI=1S/C29H26N2O6S/c1-3-19-15-28(32)37-27-16-21(10-13-24(19)27)36-29(33)26(14-20-17-30-25-7-5-4-6-23(20)25)31-38(34,35)22-11-8-18(2)9-12-22/h4-13,15-17,26,30-31H,3,14H2,1-2H3
InChIKeyCFOIFOCZOQJFHW-UHFFFAOYSA-N
XLogP4.64
TPSA118.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 4315509
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3774509
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134909144
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
1H-indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 118705392
(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3521828
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 3664086) is (4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is CCc1cc(=O)oc2cc(OC(=O)C(Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)ccc12.
What is the InChIKey of (4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is CFOIFOCZOQJFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-3-19-15-28(32)37-27-16-21(10-13-24(19)27)36-29(33)26(14-20-17-30-25-7-5-4-6-23(20)25)31-38(34,35)22-11-8-18(2)9-12-22/h4-13,15-17,26,30-31H,3,14H2,1-2H3.
What are the key properties of (4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 530.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3664086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).