methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate

C38H33N3O4S — CID 89043685

IUPACmethyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(Cc2ccc(Cn3c(-c4ccccc4)cc4ccccc43)cc2)Sc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C38H33N3O4S/c1-45-38(42)24-21-28-19-22-33(23-20-28)40(46-37-14-8-7-13-35(37)41(43)44)27-30-17-15-29(16-18-30)26-39-34-12-6-5-11-32(34)25-36(39)31-9-3-2-4-10-31/h2-20,22-23,25H,21,24,26-27H2,1H3
InChIKeyGFOGVSXTJXAMLD-UHFFFAOYSA-N
MW627.77 g/mol
LogP9.08
Rot. Bonds12

About methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate

methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate (PubChem CID 89043685) has the molecular formula C38H33N3O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate
PubChem CID89043685
Molecular FormulaC38H33N3O4S
Molecular Weight627.77 g/mol
Exact Mass627.22
IUPAC Namemethyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(Cc2ccc(Cn3c(-c4ccccc4)cc4ccccc43)cc2)Sc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C38H33N3O4S/c1-45-38(42)24-21-28-19-22-33(23-20-28)40(46-37-14-8-7-13-35(37)41(43)44)27-30-17-15-29(16-18-30)26-39-34-12-6-5-11-32(34)25-36(39)31-9-3-2-4-10-31/h2-20,22-23,25H,21,24,26-27H2,1H3
InChIKeyGFOGVSXTJXAMLD-UHFFFAOYSA-N
XLogP9.08
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-([(2-nitrophenyl)sulfonyl]{4-[(2-phenyl-1H-indol-3-yl)methyl]benzyl}amino)phenyl]propanoate
CID 23157644
methyl 3-[4-([(2-nitrophenyl)sulfonyl]{4-[(2-phenyl-1H-indol-1-yl)methyl]benzyl}amino)phenyl]propanoate
CID 23157671
3-[1-Methylsulfanyl-9-[(4-nitrophenyl)methyl]carbazol-2-yl]-3-(4-nitrophenyl)propanoic acid
CID 88291331
methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate
CID 122522306
Ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate
CID 142713633
Methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate
CID 147919265
Dimethyl 3,3'-(((9-hexyl-9H-carbazole-3,6-diyl)bis(phenylazanediyl))bis(4,1-phenylene))dipropionate
CID 172420183

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate (CID 89043685) is methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate is COC(=O)CCc1ccc(N(Cc2ccc(Cn3c(-c4ccccc4)cc4ccccc43)cc2)Sc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
The InChIKey is GFOGVSXTJXAMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O4S/c1-45-38(42)24-21-28-19-22-33(23-20-28)40(46-37-14-8-7-13-35(37)41(43)44)27-30-17-15-29(16-18-30)26-39-34-12-6-5-11-32(34)25-36(39)31-9-3-2-4-10-31/h2-20,22-23,25H,21,24,26-27H2,1H3.
What are the key properties of methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate has a molecular weight of 627.77 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate is sourced from PubChem (CID 89043685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).