1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole

C26H24BrN — CID 139554397

IUPAC1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole
SMILESC=C(/C=C\C=C/C)C(=C)c1c(/C=C\C)c2ccccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C26H24BrN/c1-5-7-8-12-19(3)20(4)26-24(11-6-2)23-13-9-10-14-25(23)28(26)22-17-15-21(27)16-18-22/h5-18H,3-4H2,1-2H3/b7-5-,11-6-,12-8-
InChIKeyMTPSHNDCKVZCME-WQYCMUSESA-N
MW430.39 g/mol
LogP8.13
Rot. Bonds6

About 1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole

1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole (PubChem CID 139554397) has the molecular formula C26H24BrN and a molecular weight of 430.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole
PubChem CID139554397
Molecular FormulaC26H24BrN
Molecular Weight430.39 g/mol
Exact Mass429.11
IUPAC Name1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole
SMILESC=C(/C=C\C=C/C)C(=C)c1c(/C=C\C)c2ccccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C26H24BrN/c1-5-7-8-12-19(3)20(4)26-24(11-6-2)23-13-9-10-14-25(23)28(26)22-17-15-21(27)16-18-22/h5-18H,3-4H2,1-2H3/b7-5-,11-6-,12-8-
InChIKeyMTPSHNDCKVZCME-WQYCMUSESA-N
XLogP8.13
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[(Z)-prop-1-enyl]-2-prop-1-en-2-ylindole
CID 155691078
2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]-3-[(Z)-prop-1-enyl]indole
CID 137447929
ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]boronic acid
CID 167453480
3-[(3E,5E,8Z,10Z)-6-methyl-7-methylidenedodeca-1,3,5,8,10-pentaen-4-yl]-9-phenylcarbazole
CID 144943286
9-[4-[(E)-prop-1-enyl]phenyl]carbazole
CID 58370912
10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14-phenyl-2,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 134188138
5-bromo-3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indole
CID 144919540
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
4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-N-phenylaniline
CID 143438004
4-(4-bromophenyl)furo[3,4-b]indole
CID 142722869

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole?
The IUPAC name of 1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole (CID 139554397) is 1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole?
The canonical SMILES for 1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole is C=C(/C=C\C=C/C)C(=C)c1c(/C=C\C)c2ccccc2n1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole?
The InChIKey is MTPSHNDCKVZCME-WQYCMUSESA-N. The full InChI is InChI=1S/C26H24BrN/c1-5-7-8-12-19(3)20(4)26-24(11-6-2)23-13-9-10-14-25(23)28(26)22-17-15-21(27)16-18-22/h5-18H,3-4H2,1-2H3/b7-5-,11-6-,12-8-.
What are the key properties of 1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole?
1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole has a molecular weight of 430.39 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-3-[(Z)-prop-1-enyl]indole is sourced from PubChem (CID 139554397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).