3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole

C31H31N3 — CID 122208921

IUPAC3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole
SMILESC=CCCc1c(-c2cccc(-c3c(CCC=C)c4ccccc4n3C)n2)n(C)c2ccccc12
InChIInChI=1S/C31H31N3/c1-5-7-14-24-22-16-9-11-20-28(22)33(3)30(24)26-18-13-19-27(32-26)31-25(15-8-6-2)23-17-10-12-21-29(23)34(31)4/h5-6,9-13,16-21H,1-2,7-8,14-15H2,3-4H3
InChIKeyCCPSZJAWWLPNAP-UHFFFAOYSA-N
MW445.61 g/mol
LogP7.64
Rot. Bonds8

About 3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole

3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole (PubChem CID 122208921) has the molecular formula C31H31N3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole.

Molecular Properties

Compound Name3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole
PubChem CID122208921
Molecular FormulaC31H31N3
Molecular Weight445.61 g/mol
Exact Mass445.25
IUPAC Name3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole
SMILESC=CCCc1c(-c2cccc(-c3c(CCC=C)c4ccccc4n3C)n2)n(C)c2ccccc12
InChIInChI=1S/C31H31N3/c1-5-7-14-24-22-16-9-11-20-28(22)33(3)30(24)26-18-13-19-27(32-26)31-25(15-8-6-2)23-17-10-12-21-29(23)34(31)4/h5-6,9-13,16-21H,1-2,7-8,14-15H2,3-4H3
InChIKeyCCPSZJAWWLPNAP-UHFFFAOYSA-N
XLogP7.64
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-pent-4-enylindole-2-carbaldehyde
CID 16723386
(13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene
CID 177470984
2-but-3-enyl-3-ethynyl-1-methylindole
CID 102400826
1-methyl-3-pentyl-2-phenylindole
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2-[3-(hydroxymethyl)-1-methylindol-2-yl]ethanol
CID 12666442
tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate
CID 53467884
2-(1,3-dimethylindol-2-yl)-1,3-dimethylindole
CID 12742686
(Z)-but-2-ene;ethane;9-methylcarbazole;prop-1-ene
CID 144690725
4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
CID 170859951
[1-methyl-2-(2-phenylethyl)indol-3-yl]methanol
CID 174540584
ethane;bis(9-methylcarbazole)
CID 159710949
3-amino-2-but-3-enylquinazolin-4-one
CID 12733618

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole?
The IUPAC name of 3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole (CID 122208921) is 3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole.
What is the SMILES notation for 3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole?
The canonical SMILES for 3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole is C=CCCc1c(-c2cccc(-c3c(CCC=C)c4ccccc4n3C)n2)n(C)c2ccccc12.
What is the InChIKey of 3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole?
The InChIKey is CCPSZJAWWLPNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3/c1-5-7-14-24-22-16-9-11-20-28(22)33(3)30(24)26-18-13-19-27(32-26)31-25(15-8-6-2)23-17-10-12-21-29(23)34(31)4/h5-6,9-13,16-21H,1-2,7-8,14-15H2,3-4H3.
What are the key properties of 3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole?
3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole has a molecular weight of 445.61 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole is sourced from PubChem (CID 122208921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).