2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione

C27H25N5O3 — CID 59743487

IUPAC2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccc2c1ccn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C27H25N5O3/c33-19-10-8-18(9-11-19)29-27-28-14-12-24(30-27)31-15-13-20-17(4-3-7-23(20)31)16-32-25(34)21-5-1-2-6-22(21)26(32)35/h1-7,12-15,18-19,33H,8-11,16H2,(H,28,29,30)
InChIKeySKLOWGRNUKBGEG-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.93
Rot. Bonds5

About 2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione

2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 59743487) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione
PubChem CID59743487
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccc2c1ccn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C27H25N5O3/c33-19-10-8-18(9-11-19)29-27-28-14-12-24(30-27)31-15-13-20-17(4-3-7-23(20)31)16-32-25(34)21-5-1-2-6-22(21)26(32)35/h1-7,12-15,18-19,33H,8-11,16H2,(H,28,29,30)
InChIKeySKLOWGRNUKBGEG-UHFFFAOYSA-N
XLogP3.93
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione (CID 59743487) is 2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cccc2c1ccn2-c1ccnc(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is SKLOWGRNUKBGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c33-19-10-8-18(9-11-19)29-27-28-14-12-24(30-27)31-15-13-20-17(4-3-7-23(20)31)16-32-25(34)21-5-1-2-6-22(21)26(32)35/h1-7,12-15,18-19,33H,8-11,16H2,(H,28,29,30).
What are the key properties of 2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione?
2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 467.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 59743487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).