(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide

C27H36N4O — CID 155539715

IUPAC(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
SMILESCCCN(CCC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H36N4O/c1-4-18-31(19-5-2)30-27(32)15-14-22-10-12-23(13-11-22)20-28-17-16-24-21(3)29-26-9-7-6-8-25(24)26/h6-15,28-29H,4-5,16-20H2,1-3H3,(H,30,32)/b15-14+
InChIKeyQNLMYRBFOJIBQX-CCEZHUSRSA-N
MW432.61 g/mol
LogP4.98
Rot. Bonds12

About (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide

(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide (PubChem CID 155539715) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
PubChem CID155539715
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
SMILESCCCN(CCC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H36N4O/c1-4-18-31(19-5-2)30-27(32)15-14-22-10-12-23(13-11-22)20-28-17-16-24-21(3)29-26-9-7-6-8-25(24)26/h6-15,28-29H,4-5,16-20H2,1-3H3,(H,30,32)/b15-14+
InChIKeyQNLMYRBFOJIBQX-CCEZHUSRSA-N
XLogP4.98
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide?
The IUPAC name of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide (CID 155539715) is (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide.
What is the SMILES notation for (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide?
The canonical SMILES for (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide is CCCN(CCC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide?
The InChIKey is QNLMYRBFOJIBQX-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H36N4O/c1-4-18-31(19-5-2)30-27(32)15-14-22-10-12-23(13-11-22)20-28-17-16-24-21(3)29-26-9-7-6-8-25(24)26/h6-15,28-29H,4-5,16-20H2,1-3H3,(H,30,32)/b15-14+.
What are the key properties of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide?
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide has a molecular weight of 432.61 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide is sourced from PubChem (CID 155539715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).