3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride

C22H27Cl2N3O4S — CID 142973250

IUPAC3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
SMILESCOc1ccc(S(=O)(=O)n2c(CN3CCN(C)CC3)c(Cl)c3cc(OC)ccc32)cc1.Cl
InChIInChI=1S/C22H26ClN3O4S.ClH/c1-24-10-12-25(13-11-24)15-21-22(23)19-14-17(30-3)6-9-20(19)26(21)31(27,28)18-7-4-16(29-2)5-8-18;/h4-9,14H,10-13,15H2,1-3H3;1H
InChIKeyHHEKUHXMFGWJTI-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.72
Rot. Bonds6

About 3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride

3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride (PubChem CID 142973250) has the molecular formula C22H27Cl2N3O4S and a molecular weight of 500.45 g/mol. Its IUPAC name is 3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride.

Molecular Properties

Compound Name3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
PubChem CID142973250
Molecular FormulaC22H27Cl2N3O4S
Molecular Weight500.45 g/mol
Exact Mass499.11
IUPAC Name3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
SMILESCOc1ccc(S(=O)(=O)n2c(CN3CCN(C)CC3)c(Cl)c3cc(OC)ccc32)cc1.Cl
InChIInChI=1S/C22H26ClN3O4S.ClH/c1-24-10-12-25(13-11-24)15-21-22(23)19-14-17(30-3)6-9-20(19)26(21)31(27,28)18-7-4-16(29-2)5-8-18;/h4-9,14H,10-13,15H2,1-3H3;1H
InChIKeyHHEKUHXMFGWJTI-UHFFFAOYSA-N
XLogP3.72
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride?
The IUPAC name of 3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride (CID 142973250) is 3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride.
What is the SMILES notation for 3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride?
The canonical SMILES for 3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride is COc1ccc(S(=O)(=O)n2c(CN3CCN(C)CC3)c(Cl)c3cc(OC)ccc32)cc1.Cl.
What is the InChIKey of 3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride?
The InChIKey is HHEKUHXMFGWJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S.ClH/c1-24-10-12-25(13-11-24)15-21-22(23)19-14-17(30-3)6-9-20(19)26(21)31(27,28)18-7-4-16(29-2)5-8-18;/h4-9,14H,10-13,15H2,1-3H3;1H.
What are the key properties of 3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride?
3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride has a molecular weight of 500.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride is sourced from PubChem (CID 142973250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).