methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate

C28H22N2O6 — CID 139038466

IUPACmethyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate
SMILESCOC(=O)c1c(O)c2ccccc2c2[nH]ccc12.COC(=O)c1c(O)c2ccccc2c2[nH]ccc12
InChIInChI=1S/2C14H11NO3/c2*1-18-14(17)11-10-6-7-15-12(10)8-4-2-3-5-9(8)13(11)16/h2*2-7,15-16H,1H3
InChIKeyOQVQULYOBPYSJT-UHFFFAOYSA-N
MW482.49 g/mol
LogP5.63
Rot. Bonds2

About methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate

methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate (PubChem CID 139038466) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate
PubChem CID139038466
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Namemethyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate
SMILESCOC(=O)c1c(O)c2ccccc2c2[nH]ccc12.COC(=O)c1c(O)c2ccccc2c2[nH]ccc12
InChIInChI=1S/2C14H11NO3/c2*1-18-14(17)11-10-6-7-15-12(10)8-4-2-3-5-9(8)13(11)16/h2*2-7,15-16H,1H3
InChIKeyOQVQULYOBPYSJT-UHFFFAOYSA-N
XLogP5.63
TPSA124.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate?
The IUPAC name of methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate (CID 139038466) is methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate?
The canonical SMILES for methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate is COC(=O)c1c(O)c2ccccc2c2[nH]ccc12.COC(=O)c1c(O)c2ccccc2c2[nH]ccc12.
What is the InChIKey of methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate?
The InChIKey is OQVQULYOBPYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11NO3/c2*1-18-14(17)11-10-6-7-15-12(10)8-4-2-3-5-9(8)13(11)16/h2*2-7,15-16H,1H3.
What are the key properties of methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate?
methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 5.63, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate is sourced from PubChem (CID 139038466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).