(E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene

C34H49N3S — CID 160517858

IUPAC(E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene
SMILESC/C=C/C.CNC1=CCC(C)C=C1.Cc1[nH]c2ccccc2c1C.Cc1ccc(C)[nH]1.Cc1ccc(C)s1
InChIInChI=1S/C10H11N.C8H13N.C6H9N.C6H8S.C4H8/c1-7-8(2)11-10-6-4-3-5-9(7)10;1-7-3-5-8(9-2)6-4-7;2*1-5-3-4-6(2)7-5;1-3-4-2/h3-6,11H,1-2H3;3,5-7,9H,4H2,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3;3-4H,1-2H3/b;;;;4-3+
InChIKeyQTWUGOLMVCLHPK-ZLKYYWLCSA-N
MW531.85 g/mol
LogP10.05
Rot. Bonds1

About (E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene

(E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene (PubChem CID 160517858) has the molecular formula C34H49N3S and a molecular weight of 531.85 g/mol. Its IUPAC name is (E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene.

Molecular Properties

Compound Name(E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene
PubChem CID160517858
Molecular FormulaC34H49N3S
Molecular Weight531.85 g/mol
Exact Mass531.36
IUPAC Name(E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene
SMILESC/C=C/C.CNC1=CCC(C)C=C1.Cc1[nH]c2ccccc2c1C.Cc1ccc(C)[nH]1.Cc1ccc(C)s1
InChIInChI=1S/C10H11N.C8H13N.C6H9N.C6H8S.C4H8/c1-7-8(2)11-10-6-4-3-5-9(7)10;1-7-3-5-8(9-2)6-4-7;2*1-5-3-4-6(2)7-5;1-3-4-2/h3-6,11H,1-2H3;3,5-7,9H,4H2,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3;3-4H,1-2H3/b;;;;4-3+
InChIKeyQTWUGOLMVCLHPK-ZLKYYWLCSA-N
XLogP10.05
TPSA43.61 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.85
LogP ≤ 510.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene?
The IUPAC name of (E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene (CID 160517858) is (E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene.
What is the SMILES notation for (E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene?
The canonical SMILES for (E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene is C/C=C/C.CNC1=CCC(C)C=C1.Cc1[nH]c2ccccc2c1C.Cc1ccc(C)[nH]1.Cc1ccc(C)s1.
What is the InChIKey of (E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene?
The InChIKey is QTWUGOLMVCLHPK-ZLKYYWLCSA-N. The full InChI is InChI=1S/C10H11N.C8H13N.C6H9N.C6H8S.C4H8/c1-7-8(2)11-10-6-4-3-5-9(7)10;1-7-3-5-8(9-2)6-4-7;2*1-5-3-4-6(2)7-5;1-3-4-2/h3-6,11H,1-2H3;3,5-7,9H,4H2,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3;3-4H,1-2H3/b;;;;4-3+.
What are the key properties of (E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene?
(E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene has a molecular weight of 531.85 g/mol, XLogP of 10.05, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene is sourced from PubChem (CID 160517858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).