1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline

C34H39FN2O3 — CID 170742353

IUPAC1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(CCc1cn(Cc3ccc(F)cc3)c3ccccc13)N(CC1CCOCC1)CC2
InChIInChI=1S/C34H39FN2O3/c1-38-33-19-26-13-16-36(21-25-14-17-40-18-15-25)32(30(26)20-34(33)39-2)12-9-27-23-37(31-6-4-3-5-29(27)31)22-24-7-10-28(35)11-8-24/h3-8,10-11,19-20,23,25,32H,9,12-18,21-22H2,1-2H3
InChIKeyGVNYPGWORIVSTC-UHFFFAOYSA-N
MW542.70 g/mol
LogP6.80
Rot. Bonds9

About 1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline

1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 170742353) has the molecular formula C34H39FN2O3 and a molecular weight of 542.70 g/mol. Its IUPAC name is 1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID170742353
Molecular FormulaC34H39FN2O3
Molecular Weight542.70 g/mol
Exact Mass542.29
IUPAC Name1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(CCc1cn(Cc3ccc(F)cc3)c3ccccc13)N(CC1CCOCC1)CC2
InChIInChI=1S/C34H39FN2O3/c1-38-33-19-26-13-16-36(21-25-14-17-40-18-15-25)32(30(26)20-34(33)39-2)12-9-27-23-37(31-6-4-3-5-29(27)31)22-24-7-10-28(35)11-8-24/h3-8,10-11,19-20,23,25,32H,9,12-18,21-22H2,1-2H3
InChIKeyGVNYPGWORIVSTC-UHFFFAOYSA-N
XLogP6.80
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 170742353) is 1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(CCc1cn(Cc3ccc(F)cc3)c3ccccc13)N(CC1CCOCC1)CC2.
What is the InChIKey of 1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is GVNYPGWORIVSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O3/c1-38-33-19-26-13-16-36(21-25-14-17-40-18-15-25)32(30(26)20-34(33)39-2)12-9-27-23-37(31-6-4-3-5-29(27)31)22-24-7-10-28(35)11-8-24/h3-8,10-11,19-20,23,25,32H,9,12-18,21-22H2,1-2H3.
What are the key properties of 1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline?
1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 542.70 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170742353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).