2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

C33H35N5O3S — CID 70905284

IUPAC2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1ccc(S(=O)(=O)N2CC(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C33H35N5O3S/c1-24-11-13-26(14-12-24)42(40,41)38-23-25(27-7-2-5-10-30(27)38)22-37-18-6-15-33(32(37)39)16-19-36(20-17-33)31-21-34-28-8-3-4-9-29(28)35-31/h2-5,7-14,21,25H,6,15-20,22-23H2,1H3
InChIKeyYLJZWHPEPDBGOA-UHFFFAOYSA-N
MW581.74 g/mol
LogP5.14
Rot. Bonds5

About 2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 70905284) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID70905284
Molecular FormulaC33H35N5O3S
Molecular Weight581.74 g/mol
Exact Mass581.25
IUPAC Name2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1ccc(S(=O)(=O)N2CC(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C33H35N5O3S/c1-24-11-13-26(14-12-24)42(40,41)38-23-25(27-7-2-5-10-30(27)38)22-37-18-6-15-33(32(37)39)16-19-36(20-17-33)31-21-34-28-8-3-4-9-29(28)35-31/h2-5,7-14,21,25H,6,15-20,22-23H2,1H3
InChIKeyYLJZWHPEPDBGOA-UHFFFAOYSA-N
XLogP5.14
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 70905284) is 2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is Cc1ccc(S(=O)(=O)N2CC(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c3ccccc32)cc1.
What is the InChIKey of 2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is YLJZWHPEPDBGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-24-11-13-26(14-12-24)42(40,41)38-23-25(27-7-2-5-10-30(27)38)22-37-18-6-15-33(32(37)39)16-19-36(20-17-33)31-21-34-28-8-3-4-9-29(28)35-31/h2-5,7-14,21,25H,6,15-20,22-23H2,1H3.
What are the key properties of 2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 581.74 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 70905284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).