(4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole

C17H23N — CID 71016251

IUPAC(4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole
SMILESCCCCC1c2cccc3[nH]cc(c23)C[C@H]1CC
InChIInChI=1S/C17H23N/c1-3-5-7-14-12(4-2)10-13-11-18-16-9-6-8-15(14)17(13)16/h6,8-9,11-12,14,18H,3-5,7,10H2,1-2H3/t12-,14?/m1/s1
InChIKeyJMTDSUCBLIBPEM-PUODRLBUSA-N
MW241.38 g/mol
LogP5.02
Rot. Bonds4

About (4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole

(4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole (PubChem CID 71016251) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is (4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole.

Molecular Properties

Compound Name(4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole
PubChem CID71016251
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name(4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole
SMILESCCCCC1c2cccc3[nH]cc(c23)C[C@H]1CC
InChIInChI=1S/C17H23N/c1-3-5-7-14-12(4-2)10-13-11-18-16-9-6-8-15(14)17(13)16/h6,8-9,11-12,14,18H,3-5,7,10H2,1-2H3/t12-,14?/m1/s1
InChIKeyJMTDSUCBLIBPEM-PUODRLBUSA-N
XLogP5.02
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole?
The IUPAC name of (4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole (CID 71016251) is (4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole.
What is the SMILES notation for (4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole?
The canonical SMILES for (4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole is CCCCC1c2cccc3[nH]cc(c23)C[C@H]1CC.
What is the InChIKey of (4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole?
The InChIKey is JMTDSUCBLIBPEM-PUODRLBUSA-N. The full InChI is InChI=1S/C17H23N/c1-3-5-7-14-12(4-2)10-13-11-18-16-9-6-8-15(14)17(13)16/h6,8-9,11-12,14,18H,3-5,7,10H2,1-2H3/t12-,14?/m1/s1.
What are the key properties of (4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole?
(4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole has a molecular weight of 241.38 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole is sourced from PubChem (CID 71016251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).