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

C19H22N4O4S — CID 122692490

IUPACmethyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cnc(C)c3c2ccn3S(=O)(=O)CC(C)C)ccn1
InChIInChI=1S/C19H22N4O4S/c1-12(2)11-28(25,26)23-8-6-15-16(10-21-13(3)18(15)23)14-5-7-20-17(9-14)22-19(24)27-4/h5-10,12H,11H2,1-4H3,(H,20,22,24)
InChIKeyKDISNDAKCGRTGW-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.42
Rot. Bonds5

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

methyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate (PubChem CID 122692490) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
PubChem CID122692490
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Namemethyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cnc(C)c3c2ccn3S(=O)(=O)CC(C)C)ccn1
InChIInChI=1S/C19H22N4O4S/c1-12(2)11-28(25,26)23-8-6-15-16(10-21-13(3)18(15)23)14-5-7-20-17(9-14)22-19(24)27-4/h5-10,12H,11H2,1-4H3,(H,20,22,24)
InChIKeyKDISNDAKCGRTGW-UHFFFAOYSA-N
XLogP3.42
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate (CID 122692490) is methyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cnc(C)c3c2ccn3S(=O)(=O)CC(C)C)ccn1.
What is the InChIKey of methyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
The InChIKey is KDISNDAKCGRTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-12(2)11-28(25,26)23-8-6-15-16(10-21-13(3)18(15)23)14-5-7-20-17(9-14)22-19(24)27-4/h5-10,12H,11H2,1-4H3,(H,20,22,24).
What are the key properties of methyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
methyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate has a molecular weight of 402.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[7-methyl-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 122692490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).