methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate

C21H18N4O5S — CID 118246564

IUPACmethyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cnc(OC)c3c2ccn3S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C21H18N4O5S/c1-29-20-19-16(9-11-25(19)31(27,28)15-6-4-3-5-7-15)17(13-23-20)14-8-10-22-18(12-14)24-21(26)30-2/h3-13H,1-2H3,(H,22,24,26)
InChIKeyQTDWRLRSEPNOKE-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.52
Rot. Bonds5

About methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate

methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate (PubChem CID 118246564) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
PubChem CID118246564
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Namemethyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cnc(OC)c3c2ccn3S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C21H18N4O5S/c1-29-20-19-16(9-11-25(19)31(27,28)15-6-4-3-5-7-15)17(13-23-20)14-8-10-22-18(12-14)24-21(26)30-2/h3-13H,1-2H3,(H,22,24,26)
InChIKeyQTDWRLRSEPNOKE-UHFFFAOYSA-N
XLogP3.52
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate (CID 118246564) is methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cnc(OC)c3c2ccn3S(=O)(=O)c2ccccc2)ccn1.
What is the InChIKey of methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
The InChIKey is QTDWRLRSEPNOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-29-20-19-16(9-11-25(19)31(27,28)15-6-4-3-5-7-15)17(13-23-20)14-8-10-22-18(12-14)24-21(26)30-2/h3-13H,1-2H3,(H,22,24,26).
What are the key properties of methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate has a molecular weight of 438.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-(benzenesulfonyl)-7-methoxypyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118246564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).