(1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine

C30H27F3N2O — CID 10097001

IUPAC(1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine
SMILESCOc1ccc(CN[C@H](C)c2cccc3ccccc23)cc1-c1ccc2c(ccn2CC(F)(F)F)c1
InChIInChI=1S/C30H27F3N2O/c1-20(25-9-5-7-22-6-3-4-8-26(22)25)34-18-21-10-13-29(36-2)27(16-21)23-11-12-28-24(17-23)14-15-35(28)19-30(31,32)33/h3-17,20,34H,18-19H2,1-2H3/t20-/m1/s1
InChIKeySGNXNSIBNJJANB-HXUWFJFHSA-N
MW488.55 g/mol
LogP7.88
Rot. Bonds7

About (1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine

(1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine (PubChem CID 10097001) has the molecular formula C30H27F3N2O and a molecular weight of 488.55 g/mol. Its IUPAC name is (1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine
PubChem CID10097001
Molecular FormulaC30H27F3N2O
Molecular Weight488.55 g/mol
Exact Mass488.21
IUPAC Name(1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine
SMILESCOc1ccc(CN[C@H](C)c2cccc3ccccc23)cc1-c1ccc2c(ccn2CC(F)(F)F)c1
InChIInChI=1S/C30H27F3N2O/c1-20(25-9-5-7-22-6-3-4-8-26(22)25)34-18-21-10-13-29(36-2)27(16-21)23-11-12-28-24(17-23)14-15-35(28)19-30(31,32)33/h3-17,20,34H,18-19H2,1-2H3/t20-/m1/s1
InChIKeySGNXNSIBNJJANB-HXUWFJFHSA-N
XLogP7.88
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of (1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine (CID 10097001) is (1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for (1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine is COc1ccc(CN[C@H](C)c2cccc3ccccc23)cc1-c1ccc2c(ccn2CC(F)(F)F)c1.
What is the InChIKey of (1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine?
The InChIKey is SGNXNSIBNJJANB-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H27F3N2O/c1-20(25-9-5-7-22-6-3-4-8-26(22)25)34-18-21-10-13-29(36-2)27(16-21)23-11-12-28-24(17-23)14-15-35(28)19-30(31,32)33/h3-17,20,34H,18-19H2,1-2H3/t20-/m1/s1.
What are the key properties of (1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine?
(1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine has a molecular weight of 488.55 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 10097001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).