1,3,3-tritert-butyl-4-ethyl-2H-indole

C22H37N — CID 58172358

IUPAC1,3,3-tritert-butyl-4-ethyl-2H-indole
SMILESCCc1cccc2c1C(C(C)(C)C)(C(C)(C)C)CN2C(C)(C)C
InChIInChI=1S/C22H37N/c1-11-16-13-12-14-17-18(16)22(19(2,3)4,20(5,6)7)15-23(17)21(8,9)10/h12-14H,11,15H2,1-10H3
InChIKeyCFMAFXBOUVJIBN-UHFFFAOYSA-N
MW315.55 g/mol
LogP6.20
Rot. Bonds1

About 1,3,3-tritert-butyl-4-ethyl-2H-indole

1,3,3-tritert-butyl-4-ethyl-2H-indole (PubChem CID 58172358) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is 1,3,3-tritert-butyl-4-ethyl-2H-indole.

Molecular Properties

Compound Name1,3,3-tritert-butyl-4-ethyl-2H-indole
PubChem CID58172358
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Name1,3,3-tritert-butyl-4-ethyl-2H-indole
SMILESCCc1cccc2c1C(C(C)(C)C)(C(C)(C)C)CN2C(C)(C)C
InChIInChI=1S/C22H37N/c1-11-16-13-12-14-17-18(16)22(19(2,3)4,20(5,6)7)15-23(17)21(8,9)10/h12-14H,11,15H2,1-10H3
InChIKeyCFMAFXBOUVJIBN-UHFFFAOYSA-N
XLogP6.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-tritert-butyl-4-ethyl-2H-indole?
The IUPAC name of 1,3,3-tritert-butyl-4-ethyl-2H-indole (CID 58172358) is 1,3,3-tritert-butyl-4-ethyl-2H-indole.
What is the SMILES notation for 1,3,3-tritert-butyl-4-ethyl-2H-indole?
The canonical SMILES for 1,3,3-tritert-butyl-4-ethyl-2H-indole is CCc1cccc2c1C(C(C)(C)C)(C(C)(C)C)CN2C(C)(C)C.
What is the InChIKey of 1,3,3-tritert-butyl-4-ethyl-2H-indole?
The InChIKey is CFMAFXBOUVJIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N/c1-11-16-13-12-14-17-18(16)22(19(2,3)4,20(5,6)7)15-23(17)21(8,9)10/h12-14H,11,15H2,1-10H3.
What are the key properties of 1,3,3-tritert-butyl-4-ethyl-2H-indole?
1,3,3-tritert-butyl-4-ethyl-2H-indole has a molecular weight of 315.55 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-tritert-butyl-4-ethyl-2H-indole is sourced from PubChem (CID 58172358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).