(4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole

C18H25N — CID 71016242

IUPAC(4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole
SMILESCCC(C)CC1c2cccc3[nH]cc(c23)C[C@H]1CC
InChIInChI=1S/C18H25N/c1-4-12(3)9-16-13(5-2)10-14-11-19-17-8-6-7-15(16)18(14)17/h6-8,11-13,16,19H,4-5,9-10H2,1-3H3/t12?,13-,16?/m1/s1
InChIKeyHTLIHGJHOZSEIT-MFOWVQHXSA-N
MW255.41 g/mol
LogP5.27
Rot. Bonds4

About (4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole

(4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole (PubChem CID 71016242) has the molecular formula C18H25N and a molecular weight of 255.41 g/mol. Its IUPAC name is (4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole.

Molecular Properties

Compound Name(4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole
PubChem CID71016242
Molecular FormulaC18H25N
Molecular Weight255.41 g/mol
Exact Mass255.20
IUPAC Name(4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole
SMILESCCC(C)CC1c2cccc3[nH]cc(c23)C[C@H]1CC
InChIInChI=1S/C18H25N/c1-4-12(3)9-16-13(5-2)10-14-11-19-17-8-6-7-15(16)18(14)17/h6-8,11-13,16,19H,4-5,9-10H2,1-3H3/t12?,13-,16?/m1/s1
InChIKeyHTLIHGJHOZSEIT-MFOWVQHXSA-N
XLogP5.27
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.41
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole?
The IUPAC name of (4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole (CID 71016242) is (4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole.
What is the SMILES notation for (4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole?
The canonical SMILES for (4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole is CCC(C)CC1c2cccc3[nH]cc(c23)C[C@H]1CC.
What is the InChIKey of (4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole?
The InChIKey is HTLIHGJHOZSEIT-MFOWVQHXSA-N. The full InChI is InChI=1S/C18H25N/c1-4-12(3)9-16-13(5-2)10-14-11-19-17-8-6-7-15(16)18(14)17/h6-8,11-13,16,19H,4-5,9-10H2,1-3H3/t12?,13-,16?/m1/s1.
What are the key properties of (4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole?
(4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole has a molecular weight of 255.41 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole is sourced from PubChem (CID 71016242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).