1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole

C31H30Cl3FN2 — CID 10144147

IUPAC1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole
SMILESCCCCn1cc(C(c2ccc(F)cc2Cl)c2cn(CCCC)c3cccc(Cl)c23)c2c(Cl)cccc21
InChIInChI=1S/C31H30Cl3FN2/c1-3-5-15-36-18-22(30-24(32)9-7-11-27(30)36)29(21-14-13-20(35)17-26(21)34)23-19-37(16-6-4-2)28-12-8-10-25(33)31(23)28/h7-14,17-19,29H,3-6,15-16H2,1-2H3
InChIKeyXYCXQEDPFBHMJP-UHFFFAOYSA-N
MW555.95 g/mol
LogP10.48
Rot. Bonds9

About 1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole

1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole (PubChem CID 10144147) has the molecular formula C31H30Cl3FN2 and a molecular weight of 555.95 g/mol. Its IUPAC name is 1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole.

Molecular Properties

Compound Name1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole
PubChem CID10144147
Molecular FormulaC31H30Cl3FN2
Molecular Weight555.95 g/mol
Exact Mass554.15
IUPAC Name1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole
SMILESCCCCn1cc(C(c2ccc(F)cc2Cl)c2cn(CCCC)c3cccc(Cl)c23)c2c(Cl)cccc21
InChIInChI=1S/C31H30Cl3FN2/c1-3-5-15-36-18-22(30-24(32)9-7-11-27(30)36)29(21-14-13-20(35)17-26(21)34)23-19-37(16-6-4-2)28-12-8-10-25(33)31(23)28/h7-14,17-19,29H,3-6,15-16H2,1-2H3
InChIKeyXYCXQEDPFBHMJP-UHFFFAOYSA-N
XLogP10.48
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.95
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole?
The IUPAC name of 1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole (CID 10144147) is 1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole.
What is the SMILES notation for 1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole?
The canonical SMILES for 1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole is CCCCn1cc(C(c2ccc(F)cc2Cl)c2cn(CCCC)c3cccc(Cl)c23)c2c(Cl)cccc21.
What is the InChIKey of 1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole?
The InChIKey is XYCXQEDPFBHMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl3FN2/c1-3-5-15-36-18-22(30-24(32)9-7-11-27(30)36)29(21-14-13-20(35)17-26(21)34)23-19-37(16-6-4-2)28-12-8-10-25(33)31(23)28/h7-14,17-19,29H,3-6,15-16H2,1-2H3.
What are the key properties of 1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole?
1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole has a molecular weight of 555.95 g/mol, XLogP of 10.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1-butyl-4-chloroindol-3-yl)-(2-chloro-4-fluorophenyl)methyl]-4-chloroindole is sourced from PubChem (CID 10144147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).