2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole

C21H40N2 — CID 58849891

IUPAC2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole
SMILESCC(C)C1C2C3CCCCC3NC2N(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C21H40N2/c1-13(2)16-17-14-11-9-10-12-15(14)22-19(17)23(21(6,7)8)18(16)20(3,4)5/h13-19,22H,9-12H2,1-8H3
InChIKeyGDJCQGGPFHZDMQ-UHFFFAOYSA-N
MW320.57 g/mol
LogP4.89
Rot. Bonds1

About 2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole

2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole (PubChem CID 58849891) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole
PubChem CID58849891
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC Name2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole
SMILESCC(C)C1C2C3CCCCC3NC2N(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C21H40N2/c1-13(2)16-17-14-11-9-10-12-15(14)22-19(17)23(21(6,7)8)18(16)20(3,4)5/h13-19,22H,9-12H2,1-8H3
InChIKeyGDJCQGGPFHZDMQ-UHFFFAOYSA-N
XLogP4.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of 2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole (CID 58849891) is 2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for 2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for 2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole is CC(C)C1C2C3CCCCC3NC2N(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is GDJCQGGPFHZDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-13(2)16-17-14-11-9-10-12-15(14)22-19(17)23(21(6,7)8)18(16)20(3,4)5/h13-19,22H,9-12H2,1-8H3.
What are the key properties of 2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole?
2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 320.57 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-1-propan-2-yl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 58849891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).