3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one

C18H27NO — CID 23592705

IUPAC3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one
SMILESCC(C)C1=C(C(C)C)C23CC2CN(C(C)C)C3=CC1=O
InChIInChI=1S/C18H27NO/c1-10(2)16-14(20)7-15-18(17(16)11(3)4)8-13(18)9-19(15)12(5)6/h7,10-13H,8-9H2,1-6H3
InChIKeyPBPGBYNAFKXARJ-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.79
Rot. Bonds3

About 3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one

3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one (PubChem CID 23592705) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one.

Molecular Properties

Compound Name3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one
PubChem CID23592705
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one
SMILESCC(C)C1=C(C(C)C)C23CC2CN(C(C)C)C3=CC1=O
InChIInChI=1S/C18H27NO/c1-10(2)16-14(20)7-15-18(17(16)11(3)4)8-13(18)9-19(15)12(5)6/h7,10-13H,8-9H2,1-6H3
InChIKeyPBPGBYNAFKXARJ-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one?
The IUPAC name of 3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one (CID 23592705) is 3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one.
What is the SMILES notation for 3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one?
The canonical SMILES for 3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one is CC(C)C1=C(C(C)C)C23CC2CN(C(C)C)C3=CC1=O.
What is the InChIKey of 3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one?
The InChIKey is PBPGBYNAFKXARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-10(2)16-14(20)7-15-18(17(16)11(3)4)8-13(18)9-19(15)12(5)6/h7,10-13H,8-9H2,1-6H3.
What are the key properties of 3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one?
3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one has a molecular weight of 273.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-tri(propan-2-yl)-1a,2-dihydro-1H-cyclopropa[c]indol-5-one is sourced from PubChem (CID 23592705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).