ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole

C41H45N — CID 143035784

IUPACethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole
SMILESC=C/C(=C\C)c1cc(Cc2ccc(C)cc2)cc(Cc2ccc(-n3c(/C=C\C)c(CC)c4ccccc43)cc2)c1.CC
InChIInChI=1S/C39H39N.C2H6/c1-6-12-38-36(9-4)37-13-10-11-14-39(37)40(38)35-21-19-30(20-22-35)24-32-25-31(23-29-17-15-28(5)16-18-29)26-34(27-32)33(7-2)8-3;1-2/h6-8,10-22,25-27H,2,9,23-24H2,1,3-5H3;1-2H3/b12-6-,33-8+;
InChIKeyAMMQQDCBEGYPEI-NOKMCBAESA-N
MW551.82 g/mol
LogP11.33
Rot. Bonds9

About ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole

ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole (PubChem CID 143035784) has the molecular formula C41H45N and a molecular weight of 551.82 g/mol. Its IUPAC name is ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole.

Molecular Properties

Compound Nameethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole
PubChem CID143035784
Molecular FormulaC41H45N
Molecular Weight551.82 g/mol
Exact Mass551.36
IUPAC Nameethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole
SMILESC=C/C(=C\C)c1cc(Cc2ccc(C)cc2)cc(Cc2ccc(-n3c(/C=C\C)c(CC)c4ccccc43)cc2)c1.CC
InChIInChI=1S/C39H39N.C2H6/c1-6-12-38-36(9-4)37-13-10-11-14-39(37)40(38)35-21-19-30(20-22-35)24-32-25-31(23-29-17-15-28(5)16-18-29)26-34(27-32)33(7-2)8-3;1-2/h6-8,10-22,25-27H,2,9,23-24H2,1,3-5H3;1-2H3/b12-6-,33-8+;
InChIKeyAMMQQDCBEGYPEI-NOKMCBAESA-N
XLogP11.33
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.82
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole with MolForge

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Related Compounds

5-[4-[[3-[[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]methyl]-5-[[4-[3-ethyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]methyl]phenyl]methyl]phenyl]pyrido[4,3-b]indole;3-methyl-4-methylidenehex-1-ene
CID 143543595
3-carbazol-9-yl-5-[4-[3-ethyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]benzonitrile
CID 146339497
2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]methyl]phenyl]methyl]phenyl]-3-methylindole;(3Z)-penta-1,3-diene
CID 143301073
2,3-bis(ethenyl)-1-(4-methylphenyl)indole
CID 91187792
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
ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole
CID 177063270
(Z)-2-[1-[4-[[3,5-bis[(4-pyrido[4,3-b]indol-5-ylphenyl)methyl]phenyl]methyl]phenyl]-3-propylindol-2-yl]ethenamine
CID 163966873
9-[4-[(3-methylphenyl)methyl]phenyl]carbazole
CID 143035757
ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
2-ethenyl-1-(5-ethyl-2-methylphenyl)-3-[(Z)-prop-1-enyl]indole
CID 142430269
3-[3-[3-ethyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-9-(4-methylcyclohepta-1,6-dien-1-yl)carbazole
CID 143700195
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

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole?
The IUPAC name of ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole (CID 143035784) is ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole.
What is the SMILES notation for ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole?
The canonical SMILES for ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole is C=C/C(=C\C)c1cc(Cc2ccc(C)cc2)cc(Cc2ccc(-n3c(/C=C\C)c(CC)c4ccccc43)cc2)c1.CC.
What is the InChIKey of ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole?
The InChIKey is AMMQQDCBEGYPEI-NOKMCBAESA-N. The full InChI is InChI=1S/C39H39N.C2H6/c1-6-12-38-36(9-4)37-13-10-11-14-39(37)40(38)35-21-19-30(20-22-35)24-32-25-31(23-29-17-15-28(5)16-18-29)26-34(27-32)33(7-2)8-3;1-2/h6-8,10-22,25-27H,2,9,23-24H2,1,3-5H3;1-2H3/b12-6-,33-8+;.
What are the key properties of ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole?
ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole has a molecular weight of 551.82 g/mol, XLogP of 11.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-1-[4-[[3-[(4-methylphenyl)methyl]-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methyl]phenyl]-2-[(Z)-prop-1-enyl]indole is sourced from PubChem (CID 143035784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).