6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid

C20H21BrN4O4S — CID 123360954

IUPAC6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid
SMILESCc1ccc(S(=O)Cc2c(C(=O)O)c3c(CN=C(N)N)c(O)c(Br)cc3n2C)cc1
InChIInChI=1S/C20H21BrN4O4S/c1-10-3-5-11(6-4-10)30(29)9-15-17(19(27)28)16-12(8-24-20(22)23)18(26)13(21)7-14(16)25(15)2/h3-7,26H,8-9H2,1-2H3,(H,27,28)(H4,22,23,24)
InChIKeyZFZZIMSNCIHEPI-UHFFFAOYSA-N
MW493.38 g/mol
LogP2.73
Rot. Bonds6

About 6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid

6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid (PubChem CID 123360954) has the molecular formula C20H21BrN4O4S and a molecular weight of 493.38 g/mol. Its IUPAC name is 6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid
PubChem CID123360954
Molecular FormulaC20H21BrN4O4S
Molecular Weight493.38 g/mol
Exact Mass492.05
IUPAC Name6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid
SMILESCc1ccc(S(=O)Cc2c(C(=O)O)c3c(CN=C(N)N)c(O)c(Br)cc3n2C)cc1
InChIInChI=1S/C20H21BrN4O4S/c1-10-3-5-11(6-4-10)30(29)9-15-17(19(27)28)16-12(8-24-20(22)23)18(26)13(21)7-14(16)25(15)2/h3-7,26H,8-9H2,1-2H3,(H,27,28)(H4,22,23,24)
InChIKeyZFZZIMSNCIHEPI-UHFFFAOYSA-N
XLogP2.73
TPSA143.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze 6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid?
The IUPAC name of 6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid (CID 123360954) is 6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid?
The canonical SMILES for 6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid is Cc1ccc(S(=O)Cc2c(C(=O)O)c3c(CN=C(N)N)c(O)c(Br)cc3n2C)cc1.
What is the InChIKey of 6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid?
The InChIKey is ZFZZIMSNCIHEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O4S/c1-10-3-5-11(6-4-10)30(29)9-15-17(19(27)28)16-12(8-24-20(22)23)18(26)13(21)7-14(16)25(15)2/h3-7,26H,8-9H2,1-2H3,(H,27,28)(H4,22,23,24).
What are the key properties of 6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid?
6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid has a molecular weight of 493.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(diaminomethylideneamino)methyl]-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfinylmethyl]indole-3-carboxylic acid is sourced from PubChem (CID 123360954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).