6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one

C28H32N2O — CID 155194505

IUPAC6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC(C)(C)C1CCN(Cc2ccc(Cc3ccc4c5c(cccc35)C(=O)N4)cc2)CC1
InChIInChI=1S/C28H32N2O/c1-28(2,3)22-13-15-30(16-14-22)18-20-9-7-19(8-10-20)17-21-11-12-25-26-23(21)5-4-6-24(26)27(31)29-25/h4-12,22H,13-18H2,1-3H3,(H,29,31)
InChIKeySAEOVANSIVHVTI-UHFFFAOYSA-N
MW412.58 g/mol
LogP6.25
Rot. Bonds4

About 6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one

6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 155194505) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is 6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
PubChem CID155194505
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC(C)(C)C1CCN(Cc2ccc(Cc3ccc4c5c(cccc35)C(=O)N4)cc2)CC1
InChIInChI=1S/C28H32N2O/c1-28(2,3)22-13-15-30(16-14-22)18-20-9-7-19(8-10-20)17-21-11-12-25-26-23(21)5-4-6-24(26)27(31)29-25/h4-12,22H,13-18H2,1-3H3,(H,29,31)
InChIKeySAEOVANSIVHVTI-UHFFFAOYSA-N
XLogP6.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one (CID 155194505) is 6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one is CC(C)(C)C1CCN(Cc2ccc(Cc3ccc4c5c(cccc35)C(=O)N4)cc2)CC1.
What is the InChIKey of 6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The InChIKey is SAEOVANSIVHVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O/c1-28(2,3)22-13-15-30(16-14-22)18-20-9-7-19(8-10-20)17-21-11-12-25-26-23(21)5-4-6-24(26)27(31)29-25/h4-12,22H,13-18H2,1-3H3,(H,29,31).
What are the key properties of 6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one has a molecular weight of 412.58 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 155194505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).