N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline

C33H32N2 — CID 143599075

IUPACN-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline
SMILESC=C/C=C(\C=C)N(c1ccc(C(C)C)cc1)c1ccc(-n2c(C=C)c(C=C)c3ccccc32)cc1
InChIInChI=1S/C33H32N2/c1-7-13-26(8-2)34(27-18-16-25(17-19-27)24(5)6)28-20-22-29(23-21-28)35-32(10-4)30(9-3)31-14-11-12-15-33(31)35/h7-24H,1-4H2,5-6H3/b26-13+
InChIKeyCLNAFNIJGBTWLL-LGJNPRDNSA-N
MW456.63 g/mol
LogP9.43
Rot. Bonds9

About N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline

N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline (PubChem CID 143599075) has the molecular formula C33H32N2 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline
PubChem CID143599075
Molecular FormulaC33H32N2
Molecular Weight456.63 g/mol
Exact Mass456.26
IUPAC NameN-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline
SMILESC=C/C=C(\C=C)N(c1ccc(C(C)C)cc1)c1ccc(-n2c(C=C)c(C=C)c3ccccc32)cc1
InChIInChI=1S/C33H32N2/c1-7-13-26(8-2)34(27-18-16-25(17-19-27)24(5)6)28-20-22-29(23-21-28)35-32(10-4)30(9-3)31-14-11-12-15-33(31)35/h7-24H,1-4H2,5-6H3/b26-13+
InChIKeyCLNAFNIJGBTWLL-LGJNPRDNSA-N
XLogP9.43
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(ethenyl)-1-(4-methylphenyl)indole
CID 91187792
4-carbazol-9-yl-N-[(3E,5E)-6-carbazol-9-ylhexa-1,3,5-trien-3-yl]-N-(4-carbazol-9-ylphenyl)aniline
CID 163718884
3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine
CID 143578794
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
2,3-bis(ethenyl)-1-[4-[2-[4-(3-ethenyl-2-methylindol-1-yl)phenyl]propan-2-yl]phenyl]indole
CID 143119204
[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]boronic acid
CID 167453480
9-[4-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]phenyl]-2,3-dihydrocarbazole
CID 144858517
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 58536455
ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene
CID 143388932

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline?
The IUPAC name of N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline (CID 143599075) is N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline?
The canonical SMILES for N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline is C=C/C=C(\C=C)N(c1ccc(C(C)C)cc1)c1ccc(-n2c(C=C)c(C=C)c3ccccc32)cc1.
What is the InChIKey of N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline?
The InChIKey is CLNAFNIJGBTWLL-LGJNPRDNSA-N. The full InChI is InChI=1S/C33H32N2/c1-7-13-26(8-2)34(27-18-16-25(17-19-27)24(5)6)28-20-22-29(23-21-28)35-32(10-4)30(9-3)31-14-11-12-15-33(31)35/h7-24H,1-4H2,5-6H3/b26-13+.
What are the key properties of N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline?
N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline has a molecular weight of 456.63 g/mol, XLogP of 9.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline is sourced from PubChem (CID 143599075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).