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

C28H28ClFN2O — CID 138679128

IUPAC3-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC(c1ccc(F)cc1)C1OCc2cc(-c3cc(Cl)c4c(ccn4C)c3)ccc21
InChIInChI=1S/C28H28ClFN2O/c1-31(2)12-11-25(18-4-7-23(30)8-5-18)28-24-9-6-19(14-22(24)17-33-28)21-15-20-10-13-32(3)27(20)26(29)16-21/h4-10,13-16,25,28H,11-12,17H2,1-3H3
InChIKeyCREBDTLPCHMXNJ-UHFFFAOYSA-N
MW463.00 g/mol
LogP6.94
Rot. Bonds6

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

3-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine (PubChem CID 138679128) has the molecular formula C28H28ClFN2O and a molecular weight of 463.00 g/mol. Its IUPAC name is 3-[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 Name3-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine
PubChem CID138679128
Molecular FormulaC28H28ClFN2O
Molecular Weight463.00 g/mol
Exact Mass462.19
IUPAC Name3-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC(c1ccc(F)cc1)C1OCc2cc(-c3cc(Cl)c4c(ccn4C)c3)ccc21
InChIInChI=1S/C28H28ClFN2O/c1-31(2)12-11-25(18-4-7-23(30)8-5-18)28-24-9-6-19(14-22(24)17-33-28)21-15-20-10-13-32(3)27(20)26(29)16-21/h4-10,13-16,25,28H,11-12,17H2,1-3H3
InChIKeyCREBDTLPCHMXNJ-UHFFFAOYSA-N
XLogP6.94
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 ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[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 3-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine (CID 138679128) is 3-[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 3-[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 3-[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)CCC(c1ccc(F)cc1)C1OCc2cc(-c3cc(Cl)c4c(ccn4C)c3)ccc21.
What is the InChIKey of 3-[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 CREBDTLPCHMXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O/c1-31(2)12-11-25(18-4-7-23(30)8-5-18)28-24-9-6-19(14-22(24)17-33-28)21-15-20-10-13-32(3)27(20)26(29)16-21/h4-10,13-16,25,28H,11-12,17H2,1-3H3.
What are the key properties of 3-[5-(7-chloro-1-methylindol-5-yl)-1,3-dihydro-2-benzofuran-1-yl]-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine?
3-[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 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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 138679128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).