methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate

C30H33N3O5S — CID 17340945

IUPACmethyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate
SMILESCCOc1cc(CN(CCc2c[nH]c3ccc(OC)cc23)C(=S)Nc2ccc(CC(=O)OC)cc2)ccc1O
InChIInChI=1S/C30H33N3O5S/c1-4-38-28-15-21(7-12-27(28)34)19-33(14-13-22-18-31-26-11-10-24(36-2)17-25(22)26)30(39)32-23-8-5-20(6-9-23)16-29(35)37-3/h5-12,15,17-18,31,34H,4,13-14,16,19H2,1-3H3,(H,32,39)
InChIKeyNRJWOYQQBAVJPM-UHFFFAOYSA-N
MW547.68 g/mol
LogP5.44
Rot. Bonds11

About methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate

methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate (PubChem CID 17340945) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate
PubChem CID17340945
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Namemethyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate
SMILESCCOc1cc(CN(CCc2c[nH]c3ccc(OC)cc23)C(=S)Nc2ccc(CC(=O)OC)cc2)ccc1O
InChIInChI=1S/C30H33N3O5S/c1-4-38-28-15-21(7-12-27(28)34)19-33(14-13-22-18-31-26-11-10-24(36-2)17-25(22)26)30(39)32-23-8-5-20(6-9-23)16-29(35)37-3/h5-12,15,17-18,31,34H,4,13-14,16,19H2,1-3H3,(H,32,39)
InChIKeyNRJWOYQQBAVJPM-UHFFFAOYSA-N
XLogP5.44
TPSA96.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
CID 17340961
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
CID 17340919
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
CID 17340955
1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
CID 16645858
3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 17340921
ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 42695754
N-[(4-ethoxyphenyl)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 10112019
N-[(4-ethoxyphenyl)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 42695733
(E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 166627565
N-[(4-chlorophenyl)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]dodecanamide
CID 42695765
1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(5-methoxy-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 139942578
N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide
CID 166630821

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate (CID 17340945) is methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate is CCOc1cc(CN(CCc2c[nH]c3ccc(OC)cc23)C(=S)Nc2ccc(CC(=O)OC)cc2)ccc1O.
What is the InChIKey of methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate?
The InChIKey is NRJWOYQQBAVJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-4-38-28-15-21(7-12-27(28)34)19-33(14-13-22-18-31-26-11-10-24(36-2)17-25(22)26)30(39)32-23-8-5-20(6-9-23)16-29(35)37-3/h5-12,15,17-18,31,34H,4,13-14,16,19H2,1-3H3,(H,32,39).
What are the key properties of methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate?
methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate has a molecular weight of 547.68 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate is sourced from PubChem (CID 17340945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).