5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole

C27H25N — CID 174552424

IUPAC5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole
SMILESCC1Cc2ccc3c(ccc4ccccc43)c2CC1c1ccc2c(c1)CNC2
InChIInChI=1S/C27H25N/c1-17-12-19-9-11-24-23-5-3-2-4-18(23)8-10-25(24)27(19)14-26(17)20-6-7-21-15-28-16-22(21)13-20/h2-11,13,17,26,28H,12,14-16H2,1H3
InChIKeyPTEPNUWWOUCKHC-UHFFFAOYSA-N
MW363.50 g/mol
LogP6.11
Rot. Bonds1

About 5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole

5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole (PubChem CID 174552424) has the molecular formula C27H25N and a molecular weight of 363.50 g/mol. Its IUPAC name is 5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole
PubChem CID174552424
Molecular FormulaC27H25N
Molecular Weight363.50 g/mol
Exact Mass363.20
IUPAC Name5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole
SMILESCC1Cc2ccc3c(ccc4ccccc43)c2CC1c1ccc2c(c1)CNC2
InChIInChI=1S/C27H25N/c1-17-12-19-9-11-24-23-5-3-2-4-18(23)8-10-25(24)27(19)14-26(17)20-6-7-21-15-28-16-22(21)13-20/h2-11,13,17,26,28H,12,14-16H2,1H3
InChIKeyPTEPNUWWOUCKHC-UHFFFAOYSA-N
XLogP6.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole (CID 174552424) is 5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole is CC1Cc2ccc3c(ccc4ccccc43)c2CC1c1ccc2c(c1)CNC2.
What is the InChIKey of 5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole?
The InChIKey is PTEPNUWWOUCKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N/c1-17-12-19-9-11-24-23-5-3-2-4-18(23)8-10-25(24)27(19)14-26(17)20-6-7-21-15-28-16-22(21)13-20/h2-11,13,17,26,28H,12,14-16H2,1H3.
What are the key properties of 5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole?
5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole has a molecular weight of 363.50 g/mol, XLogP of 6.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,2,3,4-tetrahydrochrysen-3-yl)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 174552424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).