methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C20H22N2O5S — CID 134909144

IUPACmethyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N2O5S/c1-13-4-7-16(8-5-13)28(24,25)22-19(20(23)27-3)10-14-12-21-18-9-6-15(26-2)11-17(14)18/h4-9,11-12,19,21-22H,10H2,1-3H3
InChIKeyLIFADORDCJWIOP-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.55
Rot. Bonds7

About methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 134909144) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID134909144
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N2O5S/c1-13-4-7-16(8-5-13)28(24,25)22-19(20(23)27-3)10-14-12-21-18-9-6-15(26-2)11-17(14)18/h4-9,11-12,19,21-22H,10H2,1-3H3
InChIKeyLIFADORDCJWIOP-UHFFFAOYSA-N
XLogP2.55
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 10767330
methyl (2R)-2-(methoxycarbonylamino)-3-(5-methoxy-1H-indol-3-yl)propanoate
CID 59079811
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
CID 155168534
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-1-(4-methoxyphenyl)urea
CID 155168532
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 4315509
(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894
methyl (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 11794436
methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 10046547
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid
CID 122192350
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3664086

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 134909144) is methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is LIFADORDCJWIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13-4-7-16(8-5-13)28(24,25)22-19(20(23)27-3)10-14-12-21-18-9-6-15(26-2)11-17(14)18/h4-9,11-12,19,21-22H,10H2,1-3H3.
What are the key properties of methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 402.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 134909144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).