3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole

C37H42N2 — CID 143953082

IUPAC3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole
SMILESC=C/C(=C\C(=C/C)n1c(/C=C\C)c(/C=C\CC)c2ccccc21)n1c(/C=C\C)c(C=C)c(/C=C\C)c1/C=C\C
InChIInChI=1S/C37H42N2/c1-9-17-24-32-33-25-18-19-26-37(33)39(36(32)23-13-5)29(15-7)27-28(14-6)38-34(21-11-3)30(16-8)31(20-10-2)35(38)22-12-4/h10-27H,6,8-9H2,1-5,7H3/b20-10-,21-11-,22-12-,23-13-,24-17-,28-27+,29-15+
InChIKeyXWUSMYXCAQZWTF-OGACMOQJSA-N
MW514.76 g/mol
LogP11.23
Rot. Bonds11

About 3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole

3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole (PubChem CID 143953082) has the molecular formula C37H42N2 and a molecular weight of 514.76 g/mol. Its IUPAC name is 3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole.

Molecular Properties

Compound Name3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole
PubChem CID143953082
Molecular FormulaC37H42N2
Molecular Weight514.76 g/mol
Exact Mass514.33
IUPAC Name3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole
SMILESC=C/C(=C\C(=C/C)n1c(/C=C\C)c(/C=C\CC)c2ccccc21)n1c(/C=C\C)c(C=C)c(/C=C\C)c1/C=C\C
InChIInChI=1S/C37H42N2/c1-9-17-24-32-33-25-18-19-26-37(33)39(36(32)23-13-5)29(15-7)27-28(14-6)38-34(21-11-3)30(16-8)31(20-10-2)35(38)22-12-4/h10-27H,6,8-9H2,1-5,7H3/b20-10-,21-11-,22-12-,23-13-,24-17-,28-27+,29-15+
InChIKeyXWUSMYXCAQZWTF-OGACMOQJSA-N
XLogP11.23
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole with MolForge

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Related Compounds

ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
[2,3-bis[(Z)-prop-1-enyl]indol-1-yl]phosphane
CID 154964307
ethane;1-methyl-2,3-bis[(Z)-prop-1-enyl]indole
CID 144820845
2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]-3-[(Z)-prop-1-enyl]indole
CID 137447929
2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile
CID 135160706
[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]boronic acid
CID 167453480
2-ethenyl-3-[(Z)-prop-1-enyl]-1-prop-2-ynylindole
CID 155470797
2-ethenyl-1-(5-ethyl-2-methylphenyl)-3-[(Z)-prop-1-enyl]indole
CID 142430269
4-N-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 137384769
9-[4-[3-(4-carbazol-9-ylphenyl)-5-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole
CID 174303299
9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-N-phenylaniline
CID 143438004

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole?
The IUPAC name of 3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole (CID 143953082) is 3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole.
What is the SMILES notation for 3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole?
The canonical SMILES for 3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole is C=C/C(=C\C(=C/C)n1c(/C=C\C)c(/C=C\CC)c2ccccc21)n1c(/C=C\C)c(C=C)c(/C=C\C)c1/C=C\C.
What is the InChIKey of 3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole?
The InChIKey is XWUSMYXCAQZWTF-OGACMOQJSA-N. The full InChI is InChI=1S/C37H42N2/c1-9-17-24-32-33-25-18-19-26-37(33)39(36(32)23-13-5)29(15-7)27-28(14-6)38-34(21-11-3)30(16-8)31(20-10-2)35(38)22-12-4/h10-27H,6,8-9H2,1-5,7H3/b20-10-,21-11-,22-12-,23-13-,24-17-,28-27+,29-15+.
What are the key properties of 3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole?
3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole has a molecular weight of 514.76 g/mol, XLogP of 11.23, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole is sourced from PubChem (CID 143953082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).