ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate

C24H28N4O6S — CID 59820708

IUPACethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccc(OC)cc2)n(C2CC2)c2ccc(O)c(CN=C(N)N)c12
InChIInChI=1S/C24H28N4O6S/c1-3-34-23(30)22-19(13-35(31,32)16-8-6-15(33-2)7-9-16)28(14-4-5-14)18-10-11-20(29)17(21(18)22)12-27-24(25)26/h6-11,14,29H,3-5,12-13H2,1-2H3,(H4,25,26,27)
InChIKeyJDYAQFWVIYUWEO-UHFFFAOYSA-N
MW500.58 g/mol
LogP2.61
Rot. Bonds9

About ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate

ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate (PubChem CID 59820708) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate
PubChem CID59820708
Molecular FormulaC24H28N4O6S
Molecular Weight500.58 g/mol
Exact Mass500.17
IUPAC Nameethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccc(OC)cc2)n(C2CC2)c2ccc(O)c(CN=C(N)N)c12
InChIInChI=1S/C24H28N4O6S/c1-3-34-23(30)22-19(13-35(31,32)16-8-6-15(33-2)7-9-16)28(14-4-5-14)18-10-11-20(29)17(21(18)22)12-27-24(25)26/h6-11,14,29H,3-5,12-13H2,1-2H3,(H4,25,26,27)
InChIKeyJDYAQFWVIYUWEO-UHFFFAOYSA-N
XLogP2.61
TPSA159.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
CID 59820757
ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate
CID 141146638
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
CID 23159591
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 7327705
CID 123180820
CID 123180820
ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 59820740
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate
CID 87872722
ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86595840
(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate
CID 75399835
ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride
CID 87872721
1-cyclopropyl-2-(4-methoxyphenyl)sulfonylethanone
CID 64642343

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate (CID 59820708) is ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate is CCOC(=O)c1c(CS(=O)(=O)c2ccc(OC)cc2)n(C2CC2)c2ccc(O)c(CN=C(N)N)c12.
What is the InChIKey of ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate?
The InChIKey is JDYAQFWVIYUWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-3-34-23(30)22-19(13-35(31,32)16-8-6-15(33-2)7-9-16)28(14-4-5-14)18-10-11-20(29)17(21(18)22)12-27-24(25)26/h6-11,14,29H,3-5,12-13H2,1-2H3,(H4,25,26,27).
What are the key properties of ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate?
ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate is sourced from PubChem (CID 59820708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).