(4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole

C20H27N — CID 89200286

IUPAC(4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole
SMILESC=C[C@@H](CC)CC1c2cccc3[nH]cc(c23)C[C@H]1CCC
InChIInChI=1S/C20H27N/c1-4-8-15-12-16-13-21-19-10-7-9-17(20(16)19)18(15)11-14(5-2)6-3/h5,7,9-10,13-15,18,21H,2,4,6,8,11-12H2,1,3H3/t14-,15+,18?/m0/s1
InChIKeyDRIOOSXSUYNLPK-DYNVDGSKSA-N
MW281.44 g/mol
LogP5.83
Rot. Bonds6

About (4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole

(4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole (PubChem CID 89200286) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is (4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole.

Molecular Properties

Compound Name(4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole
PubChem CID89200286
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name(4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole
SMILESC=C[C@@H](CC)CC1c2cccc3[nH]cc(c23)C[C@H]1CCC
InChIInChI=1S/C20H27N/c1-4-8-15-12-16-13-21-19-10-7-9-17(20(16)19)18(15)11-14(5-2)6-3/h5,7,9-10,13-15,18,21H,2,4,6,8,11-12H2,1,3H3/t14-,15+,18?/m0/s1
InChIKeyDRIOOSXSUYNLPK-DYNVDGSKSA-N
XLogP5.83
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole with MolForge

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Related Compounds

(4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole
CID 71016242
(4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole
CID 71016251
ethane;5-ethyl-N,N-dimethyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
CID 142194424
(4S,5S)-5-(2-methylprop-1-enyl)-N-propyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
CID 102268620
(4S,5S)-4-amino-1,3,4,5-tetrahydrobenzo[cd]indol-5-ol
CID 131862945
(E)-2-methyl-3-[4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol;(Z)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol
CID 70357838
(2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene
CID 71016257
(5E)-4-butyl-5-butylidene-3,4-dihydro-1H-benzo[cd]indole
CID 142489197
[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanamine
CID 13060633
[(6aS,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 69137115
3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial
CID 90108117
(9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 11392877

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole?
The IUPAC name of (4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole (CID 89200286) is (4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole.
What is the SMILES notation for (4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole?
The canonical SMILES for (4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole is C=C[C@@H](CC)CC1c2cccc3[nH]cc(c23)C[C@H]1CCC.
What is the InChIKey of (4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole?
The InChIKey is DRIOOSXSUYNLPK-DYNVDGSKSA-N. The full InChI is InChI=1S/C20H27N/c1-4-8-15-12-16-13-21-19-10-7-9-17(20(16)19)18(15)11-14(5-2)6-3/h5,7,9-10,13-15,18,21H,2,4,6,8,11-12H2,1,3H3/t14-,15+,18?/m0/s1.
What are the key properties of (4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole?
(4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole has a molecular weight of 281.44 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[(2S)-2-ethylbut-3-enyl]-4-propyl-1,3,4,5-tetrahydrobenzo[cd]indole is sourced from PubChem (CID 89200286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).