2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride

C22H23ClN4O3S — CID 155563826

IUPAC2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride
SMILESCOc1ccc2c(c1)c(-c1nc3n(c1C)CCCN3)cn2S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C22H22N4O3S.ClH/c1-15-21(24-22-23-11-6-12-25(15)22)19-14-26(20-10-9-16(29-2)13-18(19)20)30(27,28)17-7-4-3-5-8-17;/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,24);1H
InChIKeyQNZOGQYDYZGUHS-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.30
Rot. Bonds4

About 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride

2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride (PubChem CID 155563826) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride
PubChem CID155563826
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride
SMILESCOc1ccc2c(c1)c(-c1nc3n(c1C)CCCN3)cn2S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C22H22N4O3S.ClH/c1-15-21(24-22-23-11-6-12-25(15)22)19-14-26(20-10-9-16(29-2)13-18(19)20)30(27,28)17-7-4-3-5-8-17;/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,24);1H
InChIKeyQNZOGQYDYZGUHS-UHFFFAOYSA-N
XLogP4.30
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride (CID 155563826) is 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride is COc1ccc2c(c1)c(-c1nc3n(c1C)CCCN3)cn2S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride?
The InChIKey is QNZOGQYDYZGUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S.ClH/c1-15-21(24-22-23-11-6-12-25(15)22)19-14-26(20-10-9-16(29-2)13-18(19)20)30(27,28)17-7-4-3-5-8-17;/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,24);1H.
What are the key properties of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride?
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride has a molecular weight of 458.97 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride is sourced from PubChem (CID 155563826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).