6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one

C31H33N3O2 — CID 155194343

IUPAC6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC1(C(=O)N2CCN(C3(c4ccc(Cc5ccc6c7c(cccc57)C(=O)N6)cc4)CC3)CC2)CCC1
InChIInChI=1S/C31H33N3O2/c1-30(12-3-13-30)29(36)33-16-18-34(19-17-33)31(14-15-31)23-9-6-21(7-10-23)20-22-8-11-26-27-24(22)4-2-5-25(27)28(35)32-26/h2,4-11H,3,12-20H2,1H3,(H,32,35)
InChIKeyLMBHDNYTTNJEMY-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.32
Rot. Bonds5

About 6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one

6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 155194343) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
PubChem CID155194343
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Name6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC1(C(=O)N2CCN(C3(c4ccc(Cc5ccc6c7c(cccc57)C(=O)N6)cc4)CC3)CC2)CCC1
InChIInChI=1S/C31H33N3O2/c1-30(12-3-13-30)29(36)33-16-18-34(19-17-33)31(14-15-31)23-9-6-21(7-10-23)20-22-8-11-26-27-24(22)4-2-5-25(27)28(35)32-26/h2,4-11H,3,12-20H2,1H3,(H,32,35)
InChIKeyLMBHDNYTTNJEMY-UHFFFAOYSA-N
XLogP5.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one (CID 155194343) is 6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one is CC1(C(=O)N2CCN(C3(c4ccc(Cc5ccc6c7c(cccc57)C(=O)N6)cc4)CC3)CC2)CCC1.
What is the InChIKey of 6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The InChIKey is LMBHDNYTTNJEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-30(12-3-13-30)29(36)33-16-18-34(19-17-33)31(14-15-31)23-9-6-21(7-10-23)20-22-8-11-26-27-24(22)4-2-5-25(27)28(35)32-26/h2,4-11H,3,12-20H2,1H3,(H,32,35).
What are the key properties of 6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one has a molecular weight of 479.62 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 155194343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).