6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one

C20H31NO — CID 71241889

IUPAC6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one
SMILESCC(C)N1CC2CC23C1=CC(=O)C(C(C)(C)C)=C3C(C)(C)C
InChIInChI=1S/C20H31NO/c1-12(2)21-11-13-10-20(13)15(21)9-14(22)16(18(3,4)5)17(20)19(6,7)8/h9,12-13H,10-11H2,1-8H3
InChIKeyOPGNPCIPCZSAEL-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.57
Rot. Bonds1

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

6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one (PubChem CID 71241889) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one.

Molecular Properties

Compound Name6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one
PubChem CID71241889
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one
SMILESCC(C)N1CC2CC23C1=CC(=O)C(C(C)(C)C)=C3C(C)(C)C
InChIInChI=1S/C20H31NO/c1-12(2)21-11-13-10-20(13)15(21)9-14(22)16(18(3,4)5)17(20)19(6,7)8/h9,12-13H,10-11H2,1-8H3
InChIKeyOPGNPCIPCZSAEL-UHFFFAOYSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one?
The IUPAC name of 6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one (CID 71241889) is 6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one.
What is the SMILES notation for 6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one?
The canonical SMILES for 6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one is CC(C)N1CC2CC23C1=CC(=O)C(C(C)(C)C)=C3C(C)(C)C.
What is the InChIKey of 6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one?
The InChIKey is OPGNPCIPCZSAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-12(2)21-11-13-10-20(13)15(21)9-14(22)16(18(3,4)5)17(20)19(6,7)8/h9,12-13H,10-11H2,1-8H3.
What are the key properties of 6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one?
6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one has a molecular weight of 301.47 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-3-propan-2-yl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one is sourced from PubChem (CID 71241889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).