methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate

C22H18N2O5S — CID 59030368

IUPACmethyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate
SMILESCOC(=O)c1c(C(O)c2ccccn2)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C22H18N2O5S/c1-29-22(26)19-16-11-5-6-13-18(16)24(30(27,28)15-9-3-2-4-10-15)20(19)21(25)17-12-7-8-14-23-17/h2-14,21,25H,1H3
InChIKeyOODPPSJLMNNYGV-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.14
Rot. Bonds5

About methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate

methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate (PubChem CID 59030368) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate
PubChem CID59030368
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Namemethyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate
SMILESCOC(=O)c1c(C(O)c2ccccn2)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C22H18N2O5S/c1-29-22(26)19-16-11-5-6-13-18(16)24(30(27,28)15-9-3-2-4-10-15)20(19)21(25)17-12-7-8-14-23-17/h2-14,21,25H,1H3
InChIKeyOODPPSJLMNNYGV-UHFFFAOYSA-N
XLogP3.14
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate (CID 59030368) is methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate is COC(=O)c1c(C(O)c2ccccn2)n(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate?
The InChIKey is OODPPSJLMNNYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-29-22(26)19-16-11-5-6-13-18(16)24(30(27,28)15-9-3-2-4-10-15)20(19)21(25)17-12-7-8-14-23-17/h2-14,21,25H,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate?
methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate is sourced from PubChem (CID 59030368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).