6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one

C25H29N3O2 — CID 155194718

IUPAC6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1
InChIInChI=1S/C25H29N3O2/c1-25(2,3)30-19-10-8-18(9-11-19)28-15-16(14-26-28)13-17-7-12-22-23-20(17)5-4-6-21(23)24(29)27-22/h4-7,12,14-15,18-19H,8-11,13H2,1-3H3,(H,27,29)
InChIKeyNHCMSGAVPVCOQI-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.49
Rot. Bonds4

About 6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one

6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 155194718) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
PubChem CID155194718
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1
InChIInChI=1S/C25H29N3O2/c1-25(2,3)30-19-10-8-18(9-11-19)28-15-16(14-26-28)13-17-7-12-22-23-20(17)5-4-6-21(23)24(29)27-22/h4-7,12,14-15,18-19H,8-11,13H2,1-3H3,(H,27,29)
InChIKeyNHCMSGAVPVCOQI-UHFFFAOYSA-N
XLogP5.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one (CID 155194718) is 6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one is CC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.
What is the InChIKey of 6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
The InChIKey is NHCMSGAVPVCOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-25(2,3)30-19-10-8-18(9-11-19)28-15-16(14-26-28)13-17-7-12-22-23-20(17)5-4-6-21(23)24(29)27-22/h4-7,12,14-15,18-19H,8-11,13H2,1-3H3,(H,27,29).
What are the key properties of 6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one has a molecular weight of 403.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 155194718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).