2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride

C26H29Cl3N6O4S — CID 68586087

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride
SMILESCCC(C(=O)O)N(c1ccc2c(c1)CCN2c1nccc(N2CCNCC2)n1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C26H28Cl2N6O4S.ClH/c1-2-22(25(35)36)34(39(37,38)21-15-18(27)14-19(28)16-21)20-3-4-23-17(13-20)6-10-33(23)26-30-7-5-24(31-26)32-11-8-29-9-12-32;/h3-5,7,13-16,22,29H,2,6,8-12H2,1H3,(H,35,36);1H
InChIKeyAQYDAPMQTQJJAS-UHFFFAOYSA-N
MW627.98 g/mol
LogP4.37
Rot. Bonds8

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride

2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride (PubChem CID 68586087) has the molecular formula C26H29Cl3N6O4S and a molecular weight of 627.98 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride
PubChem CID68586087
Molecular FormulaC26H29Cl3N6O4S
Molecular Weight627.98 g/mol
Exact Mass626.10
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride
SMILESCCC(C(=O)O)N(c1ccc2c(c1)CCN2c1nccc(N2CCNCC2)n1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C26H28Cl2N6O4S.ClH/c1-2-22(25(35)36)34(39(37,38)21-15-18(27)14-19(28)16-21)20-3-4-23-17(13-20)6-10-33(23)26-30-7-5-24(31-26)32-11-8-29-9-12-32;/h3-5,7,13-16,22,29H,2,6,8-12H2,1H3,(H,35,36);1H
InChIKeyAQYDAPMQTQJJAS-UHFFFAOYSA-N
XLogP4.37
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.98
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride (CID 68586087) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride is CCC(C(=O)O)N(c1ccc2c(c1)CCN2c1nccc(N2CCNCC2)n1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.Cl.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride?
The InChIKey is AQYDAPMQTQJJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O4S.ClH/c1-2-22(25(35)36)34(39(37,38)21-15-18(27)14-19(28)16-21)20-3-4-23-17(13-20)6-10-33(23)26-30-7-5-24(31-26)32-11-8-29-9-12-32;/h3-5,7,13-16,22,29H,2,6,8-12H2,1H3,(H,35,36);1H.
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride?
2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride has a molecular weight of 627.98 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-piperazin-1-ylpyrimidin-2-yl)-2,3-dihydroindol-5-yl]amino]butanoic acid;hydrochloride is sourced from PubChem (CID 68586087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).