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

C22H42N2 — CID 58849887

IUPAC1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole
SMILESCC(C)(C)C1C2C3CCCCC3NC2N(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C22H42N2/c1-20(2,3)17-16-14-12-10-11-13-15(14)23-19(16)24(22(7,8)9)18(17)21(4,5)6/h14-19,23H,10-13H2,1-9H3
InChIKeyYMZKBBJANCOQSR-UHFFFAOYSA-N
MW334.59 g/mol
LogP5.28
Rot. Bonds

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

1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole (PubChem CID 58849887) has the molecular formula C22H42N2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole
PubChem CID58849887
Molecular FormulaC22H42N2
Molecular Weight334.59 g/mol
Exact Mass334.33
IUPAC Name1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole
SMILESCC(C)(C)C1C2C3CCCCC3NC2N(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C22H42N2/c1-20(2,3)17-16-14-12-10-11-13-15(14)23-19(16)24(22(7,8)9)18(17)21(4,5)6/h14-19,23H,10-13H2,1-9H3
InChIKeyYMZKBBJANCOQSR-UHFFFAOYSA-N
XLogP5.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of 1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole (CID 58849887) is 1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for 1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for 1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole is CC(C)(C)C1C2C3CCCCC3NC2N(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is YMZKBBJANCOQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2/c1-20(2,3)17-16-14-12-10-11-13-15(14)23-19(16)24(22(7,8)9)18(17)21(4,5)6/h14-19,23H,10-13H2,1-9H3.
What are the key properties of 1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole?
1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 334.59 g/mol, XLogP of 5.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tritert-butyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 58849887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).