ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate

C28H25N3O4S — CID 171341776

IUPACethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1N(c1ccc(N)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H25N3O4S/c1-3-35-28(32)26-27(22-10-6-7-11-24(22)30-26)31(36(33,34)19-14-12-18(2)13-15-19)25-17-16-23(29)20-8-4-5-9-21(20)25/h4-17,30H,3,29H2,1-2H3
InChIKeyNACQYVLVWGAPOX-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.92
Rot. Bonds6

About ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate

ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate (PubChem CID 171341776) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate
PubChem CID171341776
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Nameethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1N(c1ccc(N)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H25N3O4S/c1-3-35-28(32)26-27(22-10-6-7-11-24(22)30-26)31(36(33,34)19-14-12-18(2)13-15-19)25-17-16-23(29)20-8-4-5-9-21(20)25/h4-17,30H,3,29H2,1-2H3
InChIKeyNACQYVLVWGAPOX-UHFFFAOYSA-N
XLogP5.92
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinonaphthalen-1-yl)-4-methyl-N-(2-phenyl-1H-indol-3-yl)benzenesulfonamide
CID 171341743
N-(4-hydroxynaphthalen-1-yl)-4-methyl-N-(6-methyl-2-phenyl-1H-indol-3-yl)benzenesulfonamide
CID 171341744
N-(2,5-dichloro-4-hydroxyphenyl)-4-methyl-N-(2-methyl-1H-indol-3-yl)benzenesulfonamide
CID 171341818
ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
CID 100944788
ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate
CID 10587751
ethyl 3-propan-2-yloxy-1H-indole-2-carboxylate
CID 67372347
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate
CID 55703916
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate (CID 171341776) is ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1N(c1ccc(N)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate?
The InChIKey is NACQYVLVWGAPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-3-35-28(32)26-27(22-10-6-7-11-24(22)30-26)31(36(33,34)19-14-12-18(2)13-15-19)25-17-16-23(29)20-8-4-5-9-21(20)25/h4-17,30H,3,29H2,1-2H3.
What are the key properties of ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate?
ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 171341776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).