N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline

C31H36FN3O3 — CID 66627486

IUPACN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline
SMILESCOc1ccc(-c2cc3ccc(OC)cc3n2C)c(NCc2ccc(OCCN3CCCCC3)c(F)c2)c1
InChIInChI=1S/C31H36FN3O3/c1-34-29-20-25(37-3)9-8-23(29)18-30(34)26-11-10-24(36-2)19-28(26)33-21-22-7-12-31(27(32)17-22)38-16-15-35-13-5-4-6-14-35/h7-12,17-20,33H,4-6,13-16,21H2,1-3H3
InChIKeySAKGFJKOHIJYGG-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.48
Rot. Bonds10

About N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline

N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline (PubChem CID 66627486) has the molecular formula C31H36FN3O3 and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline
PubChem CID66627486
Molecular FormulaC31H36FN3O3
Molecular Weight517.65 g/mol
Exact Mass517.27
IUPAC NameN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline
SMILESCOc1ccc(-c2cc3ccc(OC)cc3n2C)c(NCc2ccc(OCCN3CCCCC3)c(F)c2)c1
InChIInChI=1S/C31H36FN3O3/c1-34-29-20-25(37-3)9-8-23(29)18-30(34)26-11-10-24(36-2)19-28(26)33-21-22-7-12-31(27(32)17-22)38-16-15-35-13-5-4-6-14-35/h7-12,17-20,33H,4-6,13-16,21H2,1-3H3
InChIKeySAKGFJKOHIJYGG-UHFFFAOYSA-N
XLogP6.48
TPSA47.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline?
The IUPAC name of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline (CID 66627486) is N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline.
What is the SMILES notation for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline?
The canonical SMILES for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline is COc1ccc(-c2cc3ccc(OC)cc3n2C)c(NCc2ccc(OCCN3CCCCC3)c(F)c2)c1.
What is the InChIKey of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline?
The InChIKey is SAKGFJKOHIJYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O3/c1-34-29-20-25(37-3)9-8-23(29)18-30(34)26-11-10-24(36-2)19-28(26)33-21-22-7-12-31(27(32)17-22)38-16-15-35-13-5-4-6-14-35/h7-12,17-20,33H,4-6,13-16,21H2,1-3H3.
What are the key properties of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline?
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline has a molecular weight of 517.65 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline is sourced from PubChem (CID 66627486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).