1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine

C28H28ClFN2O — CID 138679130

IUPAC1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine
SMILESCN(C)C(CCc1ccc(F)cc1)C1OCc2cc(-c3cc(Cl)c4c(ccn4C)c3)ccc21
InChIInChI=1S/C28H28ClFN2O/c1-31(2)26(11-6-18-4-8-23(30)9-5-18)28-24-10-7-19(14-22(24)17-33-28)21-15-20-12-13-32(3)27(20)25(29)16-21/h4-5,7-10,12-16,26,28H,6,11,17H2,1-3H3
InChIKeyIRJJUEYDWVEONB-UHFFFAOYSA-N
MW463.00 g/mol
LogP6.77
Rot. Bonds6

About 1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine

1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine (PubChem CID 138679130) has the molecular formula C28H28ClFN2O and a molecular weight of 463.00 g/mol. Its IUPAC name is 1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine
PubChem CID138679130
Molecular FormulaC28H28ClFN2O
Molecular Weight463.00 g/mol
Exact Mass462.19
IUPAC Name1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine
SMILESCN(C)C(CCc1ccc(F)cc1)C1OCc2cc(-c3cc(Cl)c4c(ccn4C)c3)ccc21
InChIInChI=1S/C28H28ClFN2O/c1-31(2)26(11-6-18-4-8-23(30)9-5-18)28-24-10-7-19(14-22(24)17-33-28)21-15-20-12-13-32(3)27(20)25(29)16-21/h4-5,7-10,12-16,26,28H,6,11,17H2,1-3H3
InChIKeyIRJJUEYDWVEONB-UHFFFAOYSA-N
XLogP6.77
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine (CID 138679130) is 1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine is CN(C)C(CCc1ccc(F)cc1)C1OCc2cc(-c3cc(Cl)c4c(ccn4C)c3)ccc21.
What is the InChIKey of 1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine?
The InChIKey is IRJJUEYDWVEONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O/c1-31(2)26(11-6-18-4-8-23(30)9-5-18)28-24-10-7-19(14-22(24)17-33-28)21-15-20-12-13-32(3)27(20)25(29)16-21/h4-5,7-10,12-16,26,28H,6,11,17H2,1-3H3.
What are the key properties of 1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine?
1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine has a molecular weight of 463.00 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 138679130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).