2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine

C27H29FN2O2 — CID 50996166

IUPAC2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine
SMILESCOc1ccc(Cn2cc(CCN(C)C)c3c(OCc4ccccc4)ccc(F)c32)cc1
InChIInChI=1S/C27H29FN2O2/c1-29(2)16-15-22-18-30(17-20-9-11-23(31-3)12-10-20)27-24(28)13-14-25(26(22)27)32-19-21-7-5-4-6-8-21/h4-14,18H,15-17,19H2,1-3H3
InChIKeyBKPPCBAAXZQMDU-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.52
Rot. Bonds9

About 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine

2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine (PubChem CID 50996166) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine
PubChem CID50996166
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine
SMILESCOc1ccc(Cn2cc(CCN(C)C)c3c(OCc4ccccc4)ccc(F)c32)cc1
InChIInChI=1S/C27H29FN2O2/c1-29(2)16-15-22-18-30(17-20-9-11-23(31-3)12-10-20)27-24(28)13-14-25(26(22)27)32-19-21-7-5-4-6-8-21/h4-14,18H,15-17,19H2,1-3H3
InChIKeyBKPPCBAAXZQMDU-UHFFFAOYSA-N
XLogP5.52
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine (CID 50996166) is 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine is COc1ccc(Cn2cc(CCN(C)C)c3c(OCc4ccccc4)ccc(F)c32)cc1.
What is the InChIKey of 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine?
The InChIKey is BKPPCBAAXZQMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-29(2)16-15-22-18-30(17-20-9-11-23(31-3)12-10-20)27-24(28)13-14-25(26(22)27)32-19-21-7-5-4-6-8-21/h4-14,18H,15-17,19H2,1-3H3.
What are the key properties of 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine?
2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine has a molecular weight of 432.54 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 50996166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).