3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline

C46H52FN5O3 — CID 67763864

IUPAC3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline
SMILESCOc1ccc2[nH]cc(CC3=CCCN(CC(F)Oc4ccccc4)C3)c2c1.COc1ccc2[nH]cc(CC3=CCCN(CCc4ccc(N)cc4)C3)c2c1
InChIInChI=1S/C23H25FN2O2.C23H27N3O/c1-27-20-9-10-22-21(13-20)18(14-25-22)12-17-6-5-11-26(15-17)16-23(24)28-19-7-3-2-4-8-19;1-27-21-8-9-23-22(14-21)19(15-25-23)13-18-3-2-11-26(16-18)12-10-17-4-6-20(24)7-5-17/h2-4,6-10,13-14,23,25H,5,11-12,15-16H2,1H3;3-9,14-15,25H,2,10-13,16,24H2,1H3
InChIKeyJHFAWPPGCRCPHD-UHFFFAOYSA-N
MW741.95 g/mol
LogP8.90
Rot. Bonds13

About 3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline

3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline (PubChem CID 67763864) has the molecular formula C46H52FN5O3 and a molecular weight of 741.95 g/mol. Its IUPAC name is 3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline.

Molecular Properties

Compound Name3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline
PubChem CID67763864
Molecular FormulaC46H52FN5O3
Molecular Weight741.95 g/mol
Exact Mass741.41
IUPAC Name3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline
SMILESCOc1ccc2[nH]cc(CC3=CCCN(CC(F)Oc4ccccc4)C3)c2c1.COc1ccc2[nH]cc(CC3=CCCN(CCc4ccc(N)cc4)C3)c2c1
InChIInChI=1S/C23H25FN2O2.C23H27N3O/c1-27-20-9-10-22-21(13-20)18(14-25-22)12-17-6-5-11-26(15-17)16-23(24)28-19-7-3-2-4-8-19;1-27-21-8-9-23-22(14-21)19(15-25-23)13-18-3-2-11-26(16-18)12-10-17-4-6-20(24)7-5-17/h2-4,6-10,13-14,23,25H,5,11-12,15-16H2,1H3;3-9,14-15,25H,2,10-13,16,24H2,1H3
InChIKeyJHFAWPPGCRCPHD-UHFFFAOYSA-N
XLogP8.90
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.95
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline?
The IUPAC name of 3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline (CID 67763864) is 3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline.
What is the SMILES notation for 3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline?
The canonical SMILES for 3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline is COc1ccc2[nH]cc(CC3=CCCN(CC(F)Oc4ccccc4)C3)c2c1.COc1ccc2[nH]cc(CC3=CCCN(CCc4ccc(N)cc4)C3)c2c1.
What is the InChIKey of 3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline?
The InChIKey is JHFAWPPGCRCPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2.C23H27N3O/c1-27-20-9-10-22-21(13-20)18(14-25-22)12-17-6-5-11-26(15-17)16-23(24)28-19-7-3-2-4-8-19;1-27-21-8-9-23-22(14-21)19(15-25-23)13-18-3-2-11-26(16-18)12-10-17-4-6-20(24)7-5-17/h2-4,6-10,13-14,23,25H,5,11-12,15-16H2,1H3;3-9,14-15,25H,2,10-13,16,24H2,1H3.
What are the key properties of 3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline?
3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline has a molecular weight of 741.95 g/mol, XLogP of 8.90, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-fluoro-2-phenoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-methoxy-1H-indole;4-[2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]aniline is sourced from PubChem (CID 67763864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).