3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole

C38H46Br2N2 — CID 141318417

IUPAC3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole
SMILESCCCCCCCCn1cc(-c2ccc(Br)cc2)c2cc3c(cc21)c(-c1ccc(Br)cc1)cn3CCCCCCCC
InChIInChI=1S/C38H46Br2N2/c1-3-5-7-9-11-13-23-41-27-35(29-15-19-31(39)20-16-29)33-26-38-34(25-37(33)41)36(30-17-21-32(40)22-18-30)28-42(38)24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3
InChIKeyMXRIPSMKMCJTOR-UHFFFAOYSA-N
MW690.61 g/mol
LogP13.18
Rot. Bonds16

About 3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole

3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole (PubChem CID 141318417) has the molecular formula C38H46Br2N2 and a molecular weight of 690.61 g/mol. Its IUPAC name is 3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole.

Molecular Properties

Compound Name3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole
PubChem CID141318417
Molecular FormulaC38H46Br2N2
Molecular Weight690.61 g/mol
Exact Mass688.20
IUPAC Name3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole
SMILESCCCCCCCCn1cc(-c2ccc(Br)cc2)c2cc3c(cc21)c(-c1ccc(Br)cc1)cn3CCCCCCCC
InChIInChI=1S/C38H46Br2N2/c1-3-5-7-9-11-13-23-41-27-35(29-15-19-31(39)20-16-29)33-26-38-34(25-37(33)41)36(30-17-21-32(40)22-18-30)28-42(38)24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3
InChIKeyMXRIPSMKMCJTOR-UHFFFAOYSA-N
XLogP13.18
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.61
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3r,4s)-1-[(2-Bromo-6-Fluorophenyl)methyl]-N,N-Dimethyl-4-(1-Methyl-1h-Indol-3-Yl)pyrrolidin-3-Amine
CID 124220776
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
2-Bromo-9-hexyl-9H-carbazole
CID 86070322
3,3'-(2-pyridinylmethylene)bis(1-methyl-1H-indole)
CID 2948951
[1-(4-bromobenzyl)-1H-indol-3-yl](4-methylpiperazin-1-yl)methanethione
CID 16193230
2-[6-Bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide
CID 70686040
[6-Bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide
CID 70694414
(3S,4R)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
CID 137632658
1-[(2-Bromophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 137657317
6-Bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole
CID 71575143
3-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1H-indole
CID 72196383
1-Methyl-3-[(1-methylindol-3-yl)methyl]indole
CID 9878666

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole?
The IUPAC name of 3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole (CID 141318417) is 3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole.
What is the SMILES notation for 3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole?
The canonical SMILES for 3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole is CCCCCCCCn1cc(-c2ccc(Br)cc2)c2cc3c(cc21)c(-c1ccc(Br)cc1)cn3CCCCCCCC.
What is the InChIKey of 3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole?
The InChIKey is MXRIPSMKMCJTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46Br2N2/c1-3-5-7-9-11-13-23-41-27-35(29-15-19-31(39)20-16-29)33-26-38-34(25-37(33)41)36(30-17-21-32(40)22-18-30)28-42(38)24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3.
What are the key properties of 3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole?
3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole has a molecular weight of 690.61 g/mol, XLogP of 13.18, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole is sourced from PubChem (CID 141318417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).